# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.167413115501404*${_u_distance} variable latticeconst_converted equal 3.167413115501404*1 lattice bcc ${latticeconst_converted} lattice bcc 3.1674131155014 Lattice spacing in x,y,z = 3.16741 3.16741 3.16741 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6741 31.6741 31.6741) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000285864 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style meam/spline pair_coeff * * ./SM_769176993156_000-files/b'coeff.Mo.meam.spline' Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31777.0905924228 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*1*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31777.0905924228*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31777.0905924228 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13564.176 -13564.176 -13634.755 -13634.755 273.15 273.15 31777.091 31777.091 2372.363 2372.363 1000 -13493.072 -13493.072 -13562.125 -13562.125 267.24325 267.24325 31929.802 31929.802 -440.04184 -440.04184 Loop time of 149.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.533 hours/ns, 6.688 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.4 | 149.4 | 149.4 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024763 | 0.024763 | 0.024763 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.084268 | 0.084268 | 0.084268 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13493.072 -13493.072 -13562.125 -13562.125 267.24325 267.24325 31929.802 31929.802 -440.04184 -440.04184 2000 -13491.243 -13491.243 -13560.24 -13560.24 267.02658 267.02658 31964.267 31964.267 -3370.6855 -3370.6855 Loop time of 147.929 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.091 hours/ns, 6.760 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.77 | 147.77 | 147.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.08 Other | | 0.01211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135210 ave 135210 max 135210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270420 ave 270420 max 270420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270420 Ave neighs/atom = 135.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13491.243 -13491.243 -13560.24 -13560.24 267.02658 267.02658 31964.267 31964.267 -3370.6855 -3370.6855 3000 -13494.473 -13494.473 -13567.956 -13567.956 284.38696 284.38696 31923.891 31923.891 -965.41126 -965.41126 Loop time of 149.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.598 hours/ns, 6.678 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.63 | 149.63 | 149.63 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026592 | 0.026592 | 0.026592 | 0.0 | 0.02 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.084425 | 0.084425 | 0.084425 | 0.0 | 0.06 Other | | 0.01211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134932 ave 134932 max 134932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269864 ave 269864 max 269864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269864 Ave neighs/atom = 134.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13494.473 -13494.473 -13567.956 -13567.956 284.38696 284.38696 31923.891 31923.891 -965.41126 -965.41126 4000 -13490.468 -13490.468 -13563.582 -13563.582 282.95978 282.95978 31887.234 31887.234 2515.0892 2515.0892 Loop time of 154.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.935 hours/ns, 6.470 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.44 | 154.44 | 154.44 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026868 | 0.026868 | 0.026868 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.084485 | 0.084485 | 0.084485 | 0.0 | 0.05 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135282 ave 135282 max 135282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270564 ave 270564 max 270564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270564 Ave neighs/atom = 135.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13490.468 -13490.468 -13563.582 -13563.582 282.95978 282.95978 31887.234 31887.234 2515.0892 2515.0892 5000 -13493.975 -13493.975 -13560.292 -13560.292 256.65372 256.65372 31893.609 31893.609 2515.1289 2515.1289 Loop time of 154.616 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.949 hours/ns, 6.468 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.49 | 154.49 | 154.49 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026772 | 0.026772 | 0.026772 | 0.0 | 0.02 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.08501 | 0.08501 | 0.08501 | 0.0 | 0.05 Other | | 0.01194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135344 ave 135344 max 135344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270688 ave 270688 max 270688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270688 Ave neighs/atom = 135.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 266.836778853791, Press = 41.9096807457234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13493.975 -13493.975 -13560.292 -13560.292 256.65372 256.65372 31893.609 31893.609 2515.1289 2515.1289 6000 -13492.452 -13492.452 -13565.304 -13565.304 281.94729 281.94729 31916.302 31916.302 328.44992 328.44992 Loop time of 146.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.778 hours/ns, 6.812 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.67 | 146.67 | 146.67 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026934 | 0.026934 | 0.026934 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088083 | 0.088083 | 0.088083 | 0.0 | 0.06 Other | | 0.01188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135231 ave 135231 max 135231 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270462 ave 270462 max 270462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270462 Ave neighs/atom = 135.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.645477252924, Press = 10.7715677224067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13492.452 -13492.452 -13565.304 -13565.304 281.94729 281.94729 31916.302 31916.302 328.44992 328.44992 7000 -13489.687 -13489.687 -13568.226 -13568.226 303.95367 303.95367 31925.88 31925.88 -537.59043 -537.59043 Loop time of 152.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.403 hours/ns, 6.551 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.5 | 152.5 | 152.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026976 | 0.026976 | 0.026976 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.07 Other | | 0.01236 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135252 ave 135252 max 135252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270504 ave 270504 max 270504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270504 Ave neighs/atom = 135.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.460850803183, Press = 11.9496737626459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13489.687 -13489.687 -13568.226 -13568.226 303.95367 303.95367 31925.88 31925.88 -537.59043 -537.59043 8000 -13493.433 -13493.433 -13563.031 -13563.031 269.35149 269.35149 31908.65 31908.65 755.55622 755.55622 Loop time of 147.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.587 ns/day, 40.892 hours/ns, 6.793 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.08 | 147.08 | 147.08 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088229 | 0.088229 | 0.088229 | 0.0 | 0.06 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135368 ave 135368 max 135368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270736 ave 270736 max 270736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270736 Ave neighs/atom = 135.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392114626944, Press = 2.96156729910958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13493.433 -13493.433 -13563.031 -13563.031 269.35149 269.35149 31908.65 31908.65 755.55622 755.55622 9000 -13491.917 -13491.917 -13563.711 -13563.711 277.85021 277.85021 31913.642 31913.642 301.84719 301.84719 Loop time of 149.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.511 hours/ns, 6.692 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.31 | 149.31 | 149.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026973 | 0.026973 | 0.026973 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089513 | 0.089513 | 0.089513 | 0.0 | 0.06 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135161 ave 135161 max 135161 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270322 ave 270322 max 270322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270322 Ave neighs/atom = 135.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.538068143788, Press = -9.75211959801462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13491.917 -13491.917 -13563.711 -13563.711 277.85021 277.85021 31913.642 31913.642 301.84719 301.84719 10000 -13494.717 -13494.717 -13569.057 -13569.057 287.70409 287.70409 31949.932 31949.932 -2861.9967 -2861.9967 Loop time of 152.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.264 hours/ns, 6.572 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.02 | 152.02 | 152.02 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027024 | 0.027024 | 0.027024 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088243 | 0.088243 | 0.088243 | 0.0 | 0.06 Other | | 0.01208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135269 ave 135269 max 135269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.490503829748, Press = -10.8834282644958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13494.717 -13494.717 -13569.057 -13569.057 287.70409 287.70409 31949.932 31949.932 -2861.9967 -2861.9967 11000 -13491.818 -13491.818 -13560.315 -13560.315 265.08866 265.08866 31935.327 31935.327 -1027.6375 -1027.6375 Loop time of 151.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 41.996 hours/ns, 6.614 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.06 | 151.06 | 151.06 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026712 | 0.026712 | 0.026712 | 0.0 | 0.02 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.088505 | 0.088505 | 0.088505 | 0.0 | 0.06 Other | | 0.01195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135255 ave 135255 max 135255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270510 ave 270510 max 270510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270510 Ave neighs/atom = 135.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40723380922, Press = 7.9255767474766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13491.818 -13491.818 -13560.315 -13560.315 265.08866 265.08866 31935.327 31935.327 -1027.6375 -1027.6375 12000 -13493.016 -13493.016 -13560.5 -13560.5 261.16934 261.16934 31906.501 31906.501 1063.7403 1063.7403 Loop time of 146.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.590 ns/day, 40.672 hours/ns, 6.830 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.27 | 146.27 | 146.27 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.08 Other | | 0.01266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4504 ave 4504 max 4504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135051 ave 135051 max 135051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270102 ave 270102 max 270102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270102 Ave neighs/atom = 135.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.801763547948, Press = 9.31714110355878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13493.016 -13493.016 -13560.5 -13560.5 261.16934 261.16934 31906.501 31906.501 1063.7403 1063.7403 13000 -13495.147 -13495.147 -13564.509 -13564.509 268.43848 268.43848 31887.345 31887.345 2345.6943 2345.6943 Loop time of 161.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.939 hours/ns, 6.181 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.65 | 161.65 | 161.65 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029622 | 0.029622 | 0.029622 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.09169 | 0.09169 | 0.09169 | 0.0 | 0.06 Other | | 0.01279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4519 ave 4519 max 4519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135049 ave 135049 max 135049 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270098 ave 270098 max 270098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270098 Ave neighs/atom = 135.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.636365201489, Press = 4.0117385072476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13495.147 -13495.147 -13564.509 -13564.509 268.43848 268.43848 31887.345 31887.345 2345.6943 2345.6943 14000 -13490.744 -13490.744 -13561.939 -13561.939 275.53098 275.53098 31929.845 31929.845 -633.39284 -633.39284 Loop time of 153.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.676 hours/ns, 6.509 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.5 | 153.5 | 153.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028298 | 0.028298 | 0.028298 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.090959 | 0.090959 | 0.090959 | 0.0 | 0.06 Other | | 0.01252 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135254 ave 135254 max 135254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270508 ave 270508 max 270508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270508 Ave neighs/atom = 135.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.818395519857, Press = -2.34231839416115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13490.744 -13490.744 -13561.939 -13561.939 275.53098 275.53098 31929.845 31929.845 -633.39284 -633.39284 15000 -13493.844 -13493.844 -13560.964 -13560.964 259.76123 259.76123 31926.693 31926.693 -367.21614 -367.21614 Loop time of 155.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.265 hours/ns, 6.420 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.6 | 155.6 | 155.6 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048928 | 0.048928 | 0.048928 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091413 | 0.091413 | 0.091413 | 0.0 | 0.06 Other | | 0.01247 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135203 ave 135203 max 135203 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270406 ave 270406 max 270406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270406 Ave neighs/atom = 135.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.829925709189, Press = 4.37339295977305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13493.844 -13493.844 -13560.964 -13560.964 259.76123 259.76123 31926.693 31926.693 -367.21614 -367.21614 16000 -13495.249 -13495.249 -13562.124 -13562.124 258.81521 258.81521 31896.006 31896.006 1771.2497 1771.2497 Loop time of 152.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.450 hours/ns, 6.544 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.69 | 152.69 | 152.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090686 | 0.090686 | 0.090686 | 0.0 | 0.06 Other | | 0.01239 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135033 ave 135033 max 135033 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270066 ave 270066 max 270066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270066 Ave neighs/atom = 135.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.837713774993, Press = 3.13894266166691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13495.249 -13495.249 -13562.124 -13562.124 258.81521 258.81521 31896.006 31896.006 1771.2497 1771.2497 17000 -13491.525 -13491.525 -13560.386 -13560.386 266.49886 266.49886 31885.634 31885.634 2932.0826 2932.0826 Loop time of 153.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.633 hours/ns, 6.516 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.35 | 153.35 | 153.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028191 | 0.028191 | 0.028191 | 0.0 | 0.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.091135 | 0.091135 | 0.091135 | 0.0 | 0.06 Other | | 0.01227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135139 ave 135139 max 135139 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270278 ave 270278 max 270278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270278 Ave neighs/atom = 135.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.767862446741, Press = 0.655974580807504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13491.525 -13491.525 -13560.386 -13560.386 266.49886 266.49886 31885.634 31885.634 2932.0826 2932.0826 18000 -13492.968 -13492.968 -13562.604 -13562.604 269.49664 269.49664 31900.268 31900.268 1154.2947 1154.2947 Loop time of 156.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.397 hours/ns, 6.401 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.06 | 156.06 | 156.06 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028892 | 0.028892 | 0.028892 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13184 | 0.13184 | 0.13184 | 0.0 | 0.08 Other | | 0.01263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135167 ave 135167 max 135167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270334 ave 270334 max 270334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270334 Ave neighs/atom = 135.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.944257918601, Press = -2.19909827231443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13492.968 -13492.968 -13562.604 -13562.604 269.49664 269.49664 31900.268 31900.268 1154.2947 1154.2947 19000 -13491.539 -13491.539 -13561.165 -13561.165 269.46013 269.46013 31946.247 31946.247 -2057.1872 -2057.1872 Loop time of 154.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.019 hours/ns, 6.457 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.73 | 154.73 | 154.73 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028344 | 0.028344 | 0.028344 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.091116 | 0.091116 | 0.091116 | 0.0 | 0.06 Other | | 0.01259 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135187 ave 135187 max 135187 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270374 ave 270374 max 270374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270374 Ave neighs/atom = 135.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.90591054826, Press = -2.45037427790582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13491.539 -13491.539 -13561.165 -13561.165 269.46013 269.46013 31946.247 31946.247 -2057.1872 -2057.1872 20000 -13494.794 -13494.794 -13566.621 -13566.621 277.98034 277.98034 31973.079 31973.079 -4476.1211 -4476.1211 Loop time of 154.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.901 hours/ns, 6.475 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.31 | 154.31 | 154.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091746 | 0.091746 | 0.091746 | 0.0 | 0.06 Other | | 0.01236 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135048 ave 135048 max 135048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270096 ave 270096 max 270096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270096 Ave neighs/atom = 135.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.823713792907, Press = 0.160219219660223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13494.794 -13494.794 -13566.621 -13566.621 277.98034 277.98034 31973.079 31973.079 -4476.1211 -4476.1211 21000 -13491.28 -13491.28 -13562.883 -13562.883 277.11111 277.11111 31943.33 31943.33 -1520.7006 -1520.7006 Loop time of 154.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.935 hours/ns, 6.470 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.43 | 154.43 | 154.43 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027621 | 0.027621 | 0.027621 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.092318 | 0.092318 | 0.092318 | 0.0 | 0.06 Other | | 0.01269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135142 ave 135142 max 135142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270284 ave 270284 max 270284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270284 Ave neighs/atom = 135.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.86435476569, Press = 2.68305137235752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13491.28 -13491.28 -13562.883 -13562.883 277.11111 277.11111 31943.33 31943.33 -1520.7006 -1520.7006 22000 -13493.078 -13493.078 -13560.038 -13560.038 259.14158 259.14158 31898.195 31898.195 1714.5462 1714.5462 Loop time of 157.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.615 hours/ns, 6.369 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.86 | 156.86 | 156.86 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028496 | 0.028496 | 0.028496 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.07 Other | | 0.01291 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135123 ave 135123 max 135123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270246 ave 270246 max 270246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270246 Ave neighs/atom = 135.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.826805419266, Press = 3.38419543570419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13493.078 -13493.078 -13560.038 -13560.038 259.14158 259.14158 31898.195 31898.195 1714.5462 1714.5462 23000 -13493.887 -13493.887 -13563.992 -13563.992 271.31094 271.31094 31882.156 31882.156 2880.1756 2880.1756 Loop time of 157.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.629 hours/ns, 6.367 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.91 | 156.91 | 156.91 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028474 | 0.028474 | 0.028474 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11172 | 0.11172 | 0.11172 | 0.0 | 0.07 Other | | 0.01311 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135155 ave 135155 max 135155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270310 ave 270310 max 270310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270310 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.89028362281, Press = 0.0988556971390464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13493.887 -13493.887 -13563.992 -13563.992 271.31094 271.31094 31882.156 31882.156 2880.1756 2880.1756 24000 -13490.843 -13490.843 -13560.166 -13560.166 268.28718 268.28718 31919.526 31919.526 389.71274 389.71274 Loop time of 158.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 44.010 hours/ns, 6.312 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.3 | 158.3 | 158.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03044 | 0.03044 | 0.03044 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.092562 | 0.092562 | 0.092562 | 0.0 | 0.06 Other | | 0.01312 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135356 ave 135356 max 135356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270712 ave 270712 max 270712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270712 Ave neighs/atom = 135.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.852210978677, Press = -1.25048011985464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13490.843 -13490.843 -13560.166 -13560.166 268.28718 268.28718 31919.526 31919.526 389.71274 389.71274 25000 -13494.095 -13494.095 -13560.841 -13560.841 258.31328 258.31328 31898.156 31898.156 1912.9743 1912.9743 Loop time of 157.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.743 hours/ns, 6.350 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.34 | 157.34 | 157.34 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028174 | 0.028174 | 0.028174 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.091701 | 0.091701 | 0.091701 | 0.0 | 0.06 Other | | 0.01273 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135156 ave 135156 max 135156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270312 ave 270312 max 270312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270312 Ave neighs/atom = 135.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.984970378263, Press = 0.0717089686784002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13494.095 -13494.095 -13560.841 -13560.841 258.31328 258.31328 31898.156 31898.156 1912.9743 1912.9743 26000 -13492.776 -13492.776 -13564.317 -13564.317 276.87315 276.87315 31922.794 31922.794 -443.11792 -443.11792 Loop time of 155.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.256 hours/ns, 6.422 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.57 | 155.57 | 155.57 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028178 | 0.028178 | 0.028178 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11152 | 0.11152 | 0.11152 | 0.0 | 0.07 Other | | 0.01253 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135171 ave 135171 max 135171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270342 ave 270342 max 270342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270342 Ave neighs/atom = 135.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.969508074141, Press = -1.04390815238087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13492.776 -13492.776 -13564.317 -13564.317 276.87315 276.87315 31922.794 31922.794 -443.11792 -443.11792 27000 -13491.769 -13491.769 -13561.187 -13561.187 268.65447 268.65447 31950.232 31950.232 -2253.1813 -2253.1813 Loop time of 150.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.721 hours/ns, 6.658 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.06 | 150.06 | 150.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028544 | 0.028544 | 0.028544 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.094923 | 0.094923 | 0.094923 | 0.0 | 0.06 Other | | 0.01318 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419 ave 4419 max 4419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135207 ave 135207 max 135207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270414 ave 270414 max 270414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270414 Ave neighs/atom = 135.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.855658034498, Press = -0.243698908203735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13491.769 -13491.769 -13561.187 -13561.187 268.65447 268.65447 31950.232 31950.232 -2253.1813 -2253.1813 28000 -13494.687 -13494.687 -13563.661 -13563.661 266.93739 266.93739 31953.714 31953.714 -2630.8202 -2630.8202 Loop time of 155.451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.181 hours/ns, 6.433 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.3 | 155.3 | 155.3 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028329 | 0.028329 | 0.028329 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1133 | 0.1133 | 0.1133 | 0.0 | 0.07 Other | | 0.01347 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135142 ave 135142 max 135142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270284 ave 270284 max 270284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270284 Ave neighs/atom = 135.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.77144862883, Press = 1.54603187673124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13494.687 -13494.687 -13563.661 -13563.661 266.93739 266.93739 31953.714 31953.714 -2630.8202 -2630.8202 29000 -13491.148 -13491.148 -13564.13 -13564.13 282.4459 282.4459 31928.782 31928.782 -935.20397 -935.20397 Loop time of 156.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.510 hours/ns, 6.384 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.5 | 156.5 | 156.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027849 | 0.027849 | 0.027849 | 0.0 | 0.02 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.092671 | 0.092671 | 0.092671 | 0.0 | 0.06 Other | | 0.01334 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135230 ave 135230 max 135230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270460 ave 270460 max 270460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270460 Ave neighs/atom = 135.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.725390979462, Press = 2.42601134061223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13491.148 -13491.148 -13564.13 -13564.13 282.4459 282.4459 31928.782 31928.782 -935.20397 -935.20397 30000 -13495.149 -13495.149 -13566.695 -13566.695 276.89107 276.89107 31914.719 31914.719 34.595611 34.595611 Loop time of 160.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.539 ns/day, 44.557 hours/ns, 6.234 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.25 | 160.25 | 160.25 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.07 Other | | 0.01283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135173 ave 135173 max 135173 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270346 ave 270346 max 270346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270346 Ave neighs/atom = 135.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.668382843011, Press = 1.08198389576871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13495.149 -13495.149 -13566.695 -13566.695 276.89107 276.89107 31914.719 31914.719 34.595611 34.595611 31000 -13493.762 -13493.762 -13564.997 -13564.997 275.68626 275.68626 31904.657 31904.657 1013.5924 1013.5924 Loop time of 155.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.171 hours/ns, 6.434 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.26 | 155.26 | 155.26 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028005 | 0.028005 | 0.028005 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.07 Other | | 0.01252 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135355 ave 135355 max 135355 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270710 ave 270710 max 270710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270710 Ave neighs/atom = 135.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.68812747184, Press = 0.341903832294195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13493.762 -13493.762 -13564.997 -13564.997 275.68626 275.68626 31904.657 31904.657 1013.5924 1013.5924 32000 -13492.921 -13492.921 -13562.261 -13562.261 268.35126 268.35126 31886.774 31886.774 2600.5245 2600.5245 Loop time of 154.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.910 hours/ns, 6.474 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.32 | 154.32 | 154.32 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028059 | 0.028059 | 0.028059 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.07 Other | | 0.0126 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135335 ave 135335 max 135335 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270670 ave 270670 max 270670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270670 Ave neighs/atom = 135.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.730020044348, Press = -0.423577697775247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13492.921 -13492.921 -13562.261 -13562.261 268.35126 268.35126 31886.774 31886.774 2600.5245 2600.5245 33000 -13495.015 -13495.015 -13564.105 -13564.105 267.38558 267.38558 31932.497 31932.497 -1275.2682 -1275.2682 Loop time of 156.398 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.444 hours/ns, 6.394 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.27 | 156.27 | 156.27 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 0.02 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.091488 | 0.091488 | 0.091488 | 0.0 | 0.06 Other | | 0.0127 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135266 ave 135266 max 135266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270532 ave 270532 max 270532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270532 Ave neighs/atom = 135.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.761669914985, Press = -1.64965859032101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13495.015 -13495.015 -13564.105 -13564.105 267.38558 267.38558 31932.497 31932.497 -1275.2682 -1275.2682 34000 -13490.33 -13490.33 -13561.204 -13561.204 274.28909 274.28909 31939.642 31939.642 -1419.9332 -1419.9332 Loop time of 155.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.218 hours/ns, 6.427 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.45 | 155.45 | 155.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027884 | 0.027884 | 0.027884 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.092169 | 0.092169 | 0.092169 | 0.0 | 0.06 Other | | 0.01255 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135215 ave 135215 max 135215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270430 ave 270430 max 270430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270430 Ave neighs/atom = 135.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.78156208094, Press = 0.684185764946141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13490.33 -13490.33 -13561.204 -13561.204 274.28909 274.28909 31939.642 31939.642 -1419.9332 -1419.9332 35000 -13493.512 -13493.512 -13566.027 -13566.027 280.64073 280.64073 31918.097 31918.097 -116.13952 -116.13952 Loop time of 155.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.060 hours/ns, 6.451 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.86 | 154.86 | 154.86 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027782 | 0.027782 | 0.027782 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.07 Other | | 0.01255 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4434 ave 4434 max 4434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135098 ave 135098 max 135098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270196 ave 270196 max 270196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270196 Ave neighs/atom = 135.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.81612960034, Press = 1.1872591173479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13493.512 -13493.512 -13566.027 -13566.027 280.64073 280.64073 31918.097 31918.097 -116.13952 -116.13952 36000 -13492.016 -13492.016 -13564.485 -13564.485 280.4641 280.4641 31900.867 31900.867 1297.6612 1297.6612 Loop time of 155.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.296 hours/ns, 6.416 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.71 | 155.71 | 155.71 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028055 | 0.028055 | 0.028055 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.07 Other | | 0.01246 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135311 ave 135311 max 135311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270622 ave 270622 max 270622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270622 Ave neighs/atom = 135.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.741650410554, Press = 0.970066455580698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13492.016 -13492.016 -13564.485 -13564.485 280.4641 280.4641 31900.867 31900.867 1297.6612 1297.6612 37000 -13495.408 -13495.408 -13565.85 -13565.85 272.62009 272.62009 31915.428 31915.428 115.25395 115.25395 Loop time of 152.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.297 hours/ns, 6.567 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.12 | 152.12 | 152.12 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028647 | 0.028647 | 0.028647 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.102 | 0.102 | 0.102 | 0.0 | 0.07 Other | | 0.01263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135312 ave 135312 max 135312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270624 ave 270624 max 270624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270624 Ave neighs/atom = 135.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.697919757028, Press = -0.369969008767106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13495.408 -13495.408 -13565.85 -13565.85 272.62009 272.62009 31915.428 31915.428 115.25395 115.25395 38000 -13492.001 -13492.001 -13560.524 -13560.524 265.19167 265.19167 31958.361 31958.361 -2750.2289 -2750.2289 Loop time of 159.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.541 ns/day, 44.398 hours/ns, 6.257 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.7 | 159.7 | 159.7 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028016 | 0.028016 | 0.028016 | 0.0 | 0.02 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.091912 | 0.091912 | 0.091912 | 0.0 | 0.06 Other | | 0.0123 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135365 ave 135365 max 135365 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270730 ave 270730 max 270730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270730 Ave neighs/atom = 135.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.661593711704, Press = -0.588842351514326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13492.001 -13492.001 -13560.524 -13560.524 265.19167 265.19167 31958.361 31958.361 -2750.2289 -2750.2289 39000 -13491.651 -13491.651 -13561.78 -13561.78 271.40911 271.40911 31952.195 31952.195 -2388.187 -2388.187 Loop time of 160.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.601 hours/ns, 6.228 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.43 | 160.43 | 160.43 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.02 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.092911 | 0.092911 | 0.092911 | 0.0 | 0.06 Other | | 0.01293 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135018 ave 135018 max 135018 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270036 ave 270036 max 270036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270036 Ave neighs/atom = 135.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.577933912012, Press = 1.25757486236812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13491.651 -13491.651 -13561.78 -13561.78 271.40911 271.40911 31952.195 31952.195 -2388.187 -2388.187 40000 -13493.577 -13493.577 -13565.246 -13565.246 277.36363 277.36363 31913.988 31913.988 370.10008 370.10008 Loop time of 154.037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.788 hours/ns, 6.492 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.86 | 153.86 | 153.86 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028796 | 0.028796 | 0.028796 | 0.0 | 0.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13551 | 0.13551 | 0.13551 | 0.0 | 0.09 Other | | 0.013 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135094 ave 135094 max 135094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270188 ave 270188 max 270188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270188 Ave neighs/atom = 135.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.593767469348, Press = 1.87169798250847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13493.577 -13493.577 -13565.246 -13565.246 277.36363 277.36363 31913.988 31913.988 370.10008 370.10008 41000 -13490.278 -13490.278 -13560.538 -13560.538 271.91044 271.91044 31893.335 31893.335 2488.3167 2488.3167 Loop time of 156.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.599 hours/ns, 6.371 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.82 | 156.82 | 156.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030013 | 0.030013 | 0.030013 | 0.0 | 0.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.091821 | 0.091821 | 0.091821 | 0.0 | 0.06 Other | | 0.01305 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135294 ave 135294 max 135294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270588 ave 270588 max 270588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270588 Ave neighs/atom = 135.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.659061868406, Press = 0.755152304168276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13490.278 -13490.278 -13560.538 -13560.538 271.91044 271.91044 31893.335 31893.335 2488.3167 2488.3167 42000 -13493.031 -13493.031 -13562.799 -13562.799 270.00976 270.00976 31909.582 31909.582 780.28458 780.28458 Loop time of 161.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.536 ns/day, 44.791 hours/ns, 6.202 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.07 | 161.07 | 161.07 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.08 Other | | 0.01301 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135303 ave 135303 max 135303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270606 ave 270606 max 270606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270606 Ave neighs/atom = 135.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.66266439208, Press = 0.157881759788146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13493.031 -13493.031 -13562.799 -13562.799 270.00976 270.00976 31909.582 31909.582 780.28458 780.28458 43000 -13495.481 -13495.481 -13563.096 -13563.096 261.67677 261.67677 31932.745 31932.745 -1131.1776 -1131.1776 Loop time of 156.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.358 hours/ns, 6.407 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.95 | 155.95 | 155.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028439 | 0.028439 | 0.028439 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.091641 | 0.091641 | 0.091641 | 0.0 | 0.06 Other | | 0.01283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135272 ave 135272 max 135272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270544 ave 270544 max 270544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270544 Ave neighs/atom = 135.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.631452948337, Press = -0.102819054129687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13495.481 -13495.481 -13563.096 -13563.096 261.67677 261.67677 31932.745 31932.745 -1131.1776 -1131.1776 44000 -13493.509 -13493.509 -13562.22 -13562.22 265.9175 265.9175 31929.429 31929.429 -622.31818 -622.31818 Loop time of 146.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.591 ns/day, 40.639 hours/ns, 6.835 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.17 | 146.17 | 146.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02987 | 0.02987 | 0.02987 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091171 | 0.091171 | 0.091171 | 0.0 | 0.06 Other | | 0.01278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135219 ave 135219 max 135219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270438 ave 270438 max 270438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270438 Ave neighs/atom = 135.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.552795741851, Press = 0.984878809617743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13493.509 -13493.509 -13562.22 -13562.22 265.9175 265.9175 31929.429 31929.429 -622.31818 -622.31818 45000 -13492.525 -13492.525 -13564.658 -13564.658 279.16121 279.16121 31911.443 31911.443 544.77467 544.77467 Loop time of 144.724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.201 hours/ns, 6.910 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.59 | 144.59 | 144.59 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028777 | 0.028777 | 0.028777 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091319 | 0.091319 | 0.091319 | 0.0 | 0.06 Other | | 0.01263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135198 ave 135198 max 135198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270396 ave 270396 max 270396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270396 Ave neighs/atom = 135.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.556052780365, Press = 1.1661592735474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13492.525 -13492.525 -13564.658 -13564.658 279.16121 279.16121 31911.443 31911.443 544.77467 544.77467 46000 -13494.372 -13494.372 -13563.507 -13563.507 267.55756 267.55756 31888.675 31888.675 2262.4432 2262.4432 Loop time of 144.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.116 hours/ns, 6.924 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.28 | 144.28 | 144.28 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 0.02 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.094076 | 0.094076 | 0.094076 | 0.0 | 0.07 Other | | 0.0129 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135277 ave 135277 max 135277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270554 ave 270554 max 270554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270554 Ave neighs/atom = 135.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.552760057039, Press = 0.802789523180417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13494.372 -13494.372 -13563.507 -13563.507 267.55756 267.55756 31888.675 31888.675 2262.4432 2262.4432 47000 -13489.282 -13489.282 -13560.297 -13560.297 274.83731 274.83731 31890.318 31890.318 2623.5345 2623.5345 Loop time of 144.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.062 hours/ns, 6.934 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.09 | 144.09 | 144.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.090274 | 0.090274 | 0.090274 | 0.0 | 0.06 Other | | 0.01273 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135275 ave 135275 max 135275 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270550 ave 270550 max 270550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270550 Ave neighs/atom = 135.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.553844403911, Press = -0.40874215015092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13489.282 -13489.282 -13560.297 -13560.297 274.83731 274.83731 31890.318 31890.318 2623.5345 2623.5345 48000 -13493.155 -13493.155 -13562.044 -13562.044 266.60822 266.60822 31909.687 31909.687 814.9281 814.9281 Loop time of 144.505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.140 hours/ns, 6.920 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.37 | 144.37 | 144.37 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029411 | 0.029411 | 0.029411 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.092988 | 0.092988 | 0.092988 | 0.0 | 0.06 Other | | 0.01287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135209 ave 135209 max 135209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270418 ave 270418 max 270418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270418 Ave neighs/atom = 135.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.551406364737, Press = -0.799241375818986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13493.155 -13493.155 -13562.044 -13562.044 266.60822 266.60822 31909.687 31909.687 814.9281 814.9281 49000 -13492.594 -13492.594 -13561.982 -13561.982 268.54194 268.54194 31936.463 31936.463 -1045.4267 -1045.4267 Loop time of 144.649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.180 hours/ns, 6.913 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.52 | 144.52 | 144.52 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028988 | 0.028988 | 0.028988 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.091951 | 0.091951 | 0.091951 | 0.0 | 0.06 Other | | 0.01276 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.521553823263, Press = -0.461218599209451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13492.594 -13492.594 -13561.982 -13561.982 268.54194 268.54194 31936.463 31936.463 -1045.4267 -1045.4267 50000 -13497.299 -13497.299 -13564.611 -13564.611 260.50671 260.50671 31927.365 31927.365 -847.37222 -847.37222 Loop time of 144.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.201 hours/ns, 6.910 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.59 | 144.59 | 144.59 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028247 | 0.028247 | 0.028247 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092769 | 0.092769 | 0.092769 | 0.0 | 0.06 Other | | 0.01296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135196 ave 135196 max 135196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270392 ave 270392 max 270392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270392 Ave neighs/atom = 135.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.4584752026, Press = -0.0136666068275336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13497.299 -13497.299 -13564.611 -13564.611 260.50671 260.50671 31927.365 31927.365 -847.37222 -847.37222 51000 -13491.158 -13491.158 -13559.278 -13559.278 263.6313 263.6313 31921.284 31921.284 355.93564 355.93564 Loop time of 145.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.592 ns/day, 40.554 hours/ns, 6.849 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.86 | 145.86 | 145.86 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029428 | 0.029428 | 0.029428 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.091902 | 0.091902 | 0.091902 | 0.0 | 0.06 Other | | 0.01285 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135239 ave 135239 max 135239 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270478 ave 270478 max 270478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270478 Ave neighs/atom = 135.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.447565661146, Press = 0.471816646141117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13491.158 -13491.158 -13559.278 -13559.278 263.6313 263.6313 31921.284 31921.284 355.93564 355.93564 52000 -13492.51 -13492.51 -13563.588 -13563.588 275.07751 275.07751 31906.669 31906.669 968.13146 968.13146 Loop time of 144.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.162 hours/ns, 6.916 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.45 | 144.45 | 144.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028547 | 0.028547 | 0.028547 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.093358 | 0.093358 | 0.093358 | 0.0 | 0.06 Other | | 0.01283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135123 ave 135123 max 135123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270246 ave 270246 max 270246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270246 Ave neighs/atom = 135.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.440557481189, Press = 0.489908939864299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13492.51 -13492.51 -13563.588 -13563.588 275.07751 275.07751 31906.669 31906.669 968.13146 968.13146 53000 -13490.043 -13490.043 -13562.713 -13562.713 281.2409 281.2409 31907.677 31907.677 1051.3547 1051.3547 Loop time of 145.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.342 hours/ns, 6.886 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.09 | 145.09 | 145.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028869 | 0.028869 | 0.028869 | 0.0 | 0.02 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.094223 | 0.094223 | 0.094223 | 0.0 | 0.06 Other | | 0.01292 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135227 ave 135227 max 135227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270454 ave 270454 max 270454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270454 Ave neighs/atom = 135.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.504763973345, Press = -0.168403647537225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13490.043 -13490.043 -13562.713 -13562.713 281.2409 281.2409 31907.677 31907.677 1051.3547 1051.3547 54000 -13493.822 -13493.822 -13564.365 -13564.365 273.01075 273.01075 31924.727 31924.727 -678.82175 -678.82175 Loop time of 144.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.596 ns/day, 40.236 hours/ns, 6.904 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.71 | 144.71 | 144.71 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030176 | 0.030176 | 0.030176 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092329 | 0.092329 | 0.092329 | 0.0 | 0.06 Other | | 0.01297 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135217 ave 135217 max 135217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270434 ave 270434 max 270434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270434 Ave neighs/atom = 135.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.548444743296, Press = -0.832306302621442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13493.822 -13493.822 -13564.365 -13564.365 273.01075 273.01075 31924.727 31924.727 -678.82175 -678.82175 55000 -13492.342 -13492.342 -13562.31 -13562.31 270.78421 270.78421 31940.714 31940.714 -1457.5995 -1457.5995 Loop time of 144.924 on 1 procs for 1000 steps with 2000 atoms Performance: 0.596 ns/day, 40.257 hours/ns, 6.900 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.79 | 144.79 | 144.79 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029124 | 0.029124 | 0.029124 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.093647 | 0.093647 | 0.093647 | 0.0 | 0.06 Other | | 0.01292 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135161 ave 135161 max 135161 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270322 ave 270322 max 270322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270322 Ave neighs/atom = 135.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.552246734361, Press = -0.072984212952394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13492.342 -13492.342 -13562.31 -13562.31 270.78421 270.78421 31940.714 31940.714 -1457.5995 -1457.5995 56000 -13494.315 -13494.315 -13561.718 -13561.718 260.8562 260.8562 31944.332 31944.332 -1756.1834 -1756.1834 Loop time of 144.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.187 hours/ns, 6.912 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.54 | 144.54 | 144.54 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029458 | 0.029458 | 0.029458 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.09372 | 0.09372 | 0.09372 | 0.0 | 0.06 Other | | 0.01289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135198 ave 135198 max 135198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270396 ave 270396 max 270396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270396 Ave neighs/atom = 135.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.544528979556, Press = 0.327692475553634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13494.315 -13494.315 -13561.718 -13561.718 260.8562 260.8562 31944.332 31944.332 -1756.1834 -1756.1834 57000 -13492.447 -13492.447 -13562.758 -13562.758 272.11094 272.11094 31929.795 31929.795 -684.02887 -684.02887 Loop time of 144.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.128 hours/ns, 6.922 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.32 | 144.32 | 144.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028939 | 0.028939 | 0.028939 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.094945 | 0.094945 | 0.094945 | 0.0 | 0.07 Other | | 0.01321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135105 ave 135105 max 135105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270210 ave 270210 max 270210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270210 Ave neighs/atom = 135.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.522525249379, Press = 1.71635506458669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13492.447 -13492.447 -13562.758 -13562.758 272.11094 272.11094 31929.795 31929.795 -684.02887 -684.02887 58000 -13490.578 -13490.578 -13562.23 -13562.23 277.30293 277.30293 31873.043 31873.043 3761.426 3761.426 Loop time of 144.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.054 hours/ns, 6.935 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.06 | 144.06 | 144.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029048 | 0.029048 | 0.029048 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.092872 | 0.092872 | 0.092872 | 0.0 | 0.06 Other | | 0.01286 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135174 ave 135174 max 135174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270348 ave 270348 max 270348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270348 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.529720125186, Press = 1.1471785850932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13490.578 -13490.578 -13562.23 -13562.23 277.30293 277.30293 31873.043 31873.043 3761.426 3761.426 59000 -13493.721 -13493.721 -13563.55 -13563.55 270.24487 270.24487 31908.034 31908.034 882.64587 882.64587 Loop time of 144.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.142 hours/ns, 6.920 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.38 | 144.38 | 144.38 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029251 | 0.029251 | 0.029251 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.092386 | 0.092386 | 0.092386 | 0.0 | 0.06 Other | | 0.01296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135290 ave 135290 max 135290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270580 ave 270580 max 270580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270580 Ave neighs/atom = 135.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.554154935228, Press = 0.016483652623604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13493.721 -13493.721 -13563.55 -13563.55 270.24487 270.24487 31908.034 31908.034 882.64587 882.64587 60000 -13493.326 -13493.326 -13562.185 -13562.185 266.49106 266.49106 31926.934 31926.934 -501.0423 -501.0423 Loop time of 145.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.478 hours/ns, 6.862 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.58 | 145.58 | 145.58 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029594 | 0.029594 | 0.029594 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.093597 | 0.093597 | 0.093597 | 0.0 | 0.06 Other | | 0.01348 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135250 ave 135250 max 135250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270500 ave 270500 max 270500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270500 Ave neighs/atom = 135.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.568270247277, Press = -0.112808867023306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13493.326 -13493.326 -13562.185 -13562.185 266.49106 266.49106 31926.934 31926.934 -501.0423 -501.0423 61000 -13488.668 -13488.668 -13561.275 -13561.275 281.00005 281.00005 31930.709 31930.709 -533.07621 -533.07621 Loop time of 144.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.061 hours/ns, 6.934 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.09 | 144.09 | 144.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028717 | 0.028717 | 0.028717 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.090531 | 0.090531 | 0.090531 | 0.0 | 0.06 Other | | 0.01352 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135149 ave 135149 max 135149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270298 ave 270298 max 270298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270298 Ave neighs/atom = 135.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.575127402159, Press = 0.127241022618063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13488.668 -13488.668 -13561.275 -13561.275 281.00005 281.00005 31930.709 31930.709 -533.07621 -533.07621 62000 -13493.89 -13493.89 -13563.544 -13563.544 269.56734 269.56734 31940.235 31940.235 -1570.6911 -1570.6911 Loop time of 140.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.992 hours/ns, 7.124 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.24 | 140.24 | 140.24 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026919 | 0.026919 | 0.026919 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089546 | 0.089546 | 0.089546 | 0.0 | 0.06 Other | | 0.01299 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135143 ave 135143 max 135143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270286 ave 270286 max 270286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270286 Ave neighs/atom = 135.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.565479824175, Press = 0.0110233458205803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13493.89 -13493.89 -13563.544 -13563.544 269.56734 269.56734 31940.235 31940.235 -1570.6911 -1570.6911 63000 -13494.49 -13494.49 -13563.344 -13563.344 266.47311 266.47311 31949.832 31949.832 -2350.5546 -2350.5546 Loop time of 140.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.132 hours/ns, 7.098 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.75 | 140.75 | 140.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027114 | 0.027114 | 0.027114 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088064 | 0.088064 | 0.088064 | 0.0 | 0.06 Other | | 0.01213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135243 ave 135243 max 135243 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270486 ave 270486 max 270486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270486 Ave neighs/atom = 135.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.574263860636, Press = 0.53182927789279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13494.49 -13494.49 -13563.344 -13563.344 266.47311 266.47311 31949.832 31949.832 -2350.5546 -2350.5546 64000 -13490.36 -13490.36 -13561.056 -13561.056 273.59987 273.59987 31917.744 31917.744 435.51708 435.51708 Loop time of 140.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.615 ns/day, 39.038 hours/ns, 7.116 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.41 | 140.41 | 140.41 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027308 | 0.027308 | 0.027308 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088484 | 0.088484 | 0.088484 | 0.0 | 0.06 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4409 ave 4409 max 4409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135150 ave 135150 max 135150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270300 ave 270300 max 270300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270300 Ave neighs/atom = 135.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.600103669394, Press = 1.21349152179089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13490.36 -13490.36 -13561.056 -13561.056 273.59987 273.59987 31917.744 31917.744 435.51708 435.51708 65000 -13493.013 -13493.013 -13564.854 -13564.854 278.02955 278.02955 31888.295 31888.295 2321.3215 2321.3215 Loop time of 140.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.073 hours/ns, 7.109 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.53 | 140.53 | 140.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029758 | 0.029758 | 0.029758 | 0.0 | 0.02 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.088513 | 0.088513 | 0.088513 | 0.0 | 0.06 Other | | 0.01208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135174 ave 135174 max 135174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270348 ave 270348 max 270348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270348 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.611019521526, Press = 0.450870910180509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13493.013 -13493.013 -13564.854 -13564.854 278.02955 278.02955 31888.295 31888.295 2321.3215 2321.3215 66000 -13491.475 -13491.475 -13564.317 -13564.317 281.90333 281.90333 31915.703 31915.703 293.89017 293.89017 Loop time of 140.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.969 hours/ns, 7.128 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.16 | 140.16 | 140.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027328 | 0.027328 | 0.027328 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090349 | 0.090349 | 0.090349 | 0.0 | 0.06 Other | | 0.01214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135315 ave 135315 max 135315 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270630 ave 270630 max 270630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270630 Ave neighs/atom = 135.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.632568638281, Press = 0.0488322130218214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13491.475 -13491.475 -13564.317 -13564.317 281.90333 281.90333 31915.703 31915.703 293.89017 293.89017 67000 -13494.923 -13494.923 -13563.808 -13563.808 266.59068 266.59068 31927.758 31927.758 -696.35762 -696.35762 Loop time of 140.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.975 hours/ns, 7.127 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.18 | 140.18 | 140.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088312 | 0.088312 | 0.088312 | 0.0 | 0.06 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135259 ave 135259 max 135259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270518 ave 270518 max 270518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270518 Ave neighs/atom = 135.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.627665651135, Press = -0.0890004622286268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13494.923 -13494.923 -13563.808 -13563.808 266.59068 266.59068 31927.758 31927.758 -696.35762 -696.35762 68000 -13490.984 -13490.984 -13563.118 -13563.118 279.16759 279.16759 31943.167 31943.167 -1808.8408 -1808.8408 Loop time of 140.281 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.967 hours/ns, 7.129 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.15 | 140.15 | 140.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089237 | 0.089237 | 0.089237 | 0.0 | 0.06 Other | | 0.01298 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135218 ave 135218 max 135218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270436 ave 270436 max 270436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270436 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.648647907495, Press = 0.2886149666742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13490.984 -13490.984 -13563.118 -13563.118 279.16759 279.16759 31943.167 31943.167 -1808.8408 -1808.8408 69000 -13494.046 -13494.046 -13563.419 -13563.419 268.48204 268.48204 31908.336 31908.336 778.9554 778.9554 Loop time of 140.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.940 hours/ns, 7.133 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.06 | 140.06 | 140.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027037 | 0.027037 | 0.027037 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087733 | 0.087733 | 0.087733 | 0.0 | 0.06 Other | | 0.01202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135177 ave 135177 max 135177 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270354 ave 270354 max 270354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270354 Ave neighs/atom = 135.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.657980447069, Press = 0.846083912336305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13494.046 -13494.046 -13563.419 -13563.419 268.48204 268.48204 31908.336 31908.336 778.9554 778.9554 70000 -13491.758 -13491.758 -13563.21 -13563.21 276.52643 276.52643 31876.895 31876.895 3247.6481 3247.6481 Loop time of 140.276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.966 hours/ns, 7.129 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.15 | 140.15 | 140.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089769 | 0.089769 | 0.089769 | 0.0 | 0.06 Other | | 0.01243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135249 ave 135249 max 135249 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270498 ave 270498 max 270498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270498 Ave neighs/atom = 135.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.648510929921, Press = 0.392160536301005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13491.758 -13491.758 -13563.21 -13563.21 276.52643 276.52643 31876.895 31876.895 3247.6481 3247.6481 71000 -13493.779 -13493.779 -13566.487 -13566.487 281.38907 281.38907 31895.656 31895.656 1493.267 1493.267 Loop time of 140.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.923 hours/ns, 7.137 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.99 | 139.99 | 139.99 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027171 | 0.027171 | 0.027171 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.090699 | 0.090699 | 0.090699 | 0.0 | 0.06 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135339 ave 135339 max 135339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270678 ave 270678 max 270678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270678 Ave neighs/atom = 135.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.594868513481, Press = -0.402322112395218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13493.779 -13493.779 -13566.487 -13566.487 281.38907 281.38907 31895.656 31895.656 1493.267 1493.267 72000 -13491.688 -13491.688 -13561.963 -13561.963 271.97307 271.97307 31933.116 31933.116 -881.38794 -881.38794 Loop time of 140.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.615 ns/day, 39.047 hours/ns, 7.114 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.44 | 140.44 | 140.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027508 | 0.027508 | 0.027508 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089911 | 0.089911 | 0.089911 | 0.0 | 0.06 Other | | 0.01214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135305 ave 135305 max 135305 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270610 ave 270610 max 270610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270610 Ave neighs/atom = 135.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.592148590772, Press = -0.519584372749764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13491.688 -13491.688 -13561.963 -13561.963 271.97307 271.97307 31933.116 31933.116 -881.38794 -881.38794 73000 -13490.595 -13490.595 -13561.33 -13561.33 273.75217 273.75217 31949.831 31949.831 -1974.7981 -1974.7981 Loop time of 140.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.075 hours/ns, 7.109 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.54 | 140.54 | 140.54 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027179 | 0.027179 | 0.027179 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088597 | 0.088597 | 0.088597 | 0.0 | 0.06 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135199 ave 135199 max 135199 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270398 ave 270398 max 270398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270398 Ave neighs/atom = 135.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.592462942977, Press = 0.120161045221537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13490.595 -13490.595 -13561.33 -13561.33 273.75217 273.75217 31949.831 31949.831 -1974.7981 -1974.7981 74000 -13494.13 -13494.13 -13564.455 -13564.455 272.1635 272.1635 31916.068 31916.068 215.66873 215.66873 Loop time of 139.405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.724 hours/ns, 7.173 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.28 | 139.28 | 139.28 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026653 | 0.026653 | 0.026653 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089442 | 0.089442 | 0.089442 | 0.0 | 0.06 Other | | 0.01213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135151 ave 135151 max 135151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270302 ave 270302 max 270302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270302 Ave neighs/atom = 135.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.623962629114, Press = 0.589459787463861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13494.13 -13494.13 -13564.455 -13564.455 272.1635 272.1635 31916.068 31916.068 215.66873 215.66873 75000 -13490.782 -13490.782 -13563.091 -13563.091 279.84184 279.84184 31915.361 31915.361 381.99057 381.99057 Loop time of 139.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.874 hours/ns, 7.146 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.82 | 139.82 | 139.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027408 | 0.027408 | 0.027408 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088979 | 0.088979 | 0.088979 | 0.0 | 0.06 Other | | 0.01258 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135235 ave 135235 max 135235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270470 ave 270470 max 270470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270470 Ave neighs/atom = 135.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.632849174656, Press = 0.0738183971810473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13490.782 -13490.782 -13563.091 -13563.091 279.84184 279.84184 31915.361 31915.361 381.99057 381.99057 76000 -13490.301 -13490.301 -13561.618 -13561.618 276.00425 276.00425 31929.702 31929.702 -454.98186 -454.98186 Loop time of 140.037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.899 hours/ns, 7.141 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.91 | 139.91 | 139.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027736 | 0.027736 | 0.027736 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.088707 | 0.088707 | 0.088707 | 0.0 | 0.06 Other | | 0.01217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135223 ave 135223 max 135223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270446 ave 270446 max 270446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270446 Ave neighs/atom = 135.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.616811837749, Press = 0.0712722826752213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13490.301 -13490.301 -13561.618 -13561.618 276.00425 276.00425 31929.702 31929.702 -454.98186 -454.98186 77000 -13492.453 -13492.453 -13562.661 -13562.661 271.71148 271.71148 31926.663 31926.663 -419.917 -419.917 Loop time of 140.242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.956 hours/ns, 7.131 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.11 | 140.11 | 140.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026826 | 0.026826 | 0.026826 | 0.0 | 0.02 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.089573 | 0.089573 | 0.089573 | 0.0 | 0.06 Other | | 0.01218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135178 ave 135178 max 135178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270356 ave 270356 max 270356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270356 Ave neighs/atom = 135.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.650317202124, Press = 0.193004830382516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13492.453 -13492.453 -13562.661 -13562.661 271.71148 271.71148 31926.663 31926.663 -419.917 -419.917 78000 -13490.085 -13490.085 -13560.768 -13560.768 273.55068 273.55068 31899.335 31899.335 1887.3697 1887.3697 Loop time of 139.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.625 hours/ns, 7.192 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.92 | 138.92 | 138.92 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026864 | 0.026864 | 0.026864 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.089002 | 0.089002 | 0.089002 | 0.0 | 0.06 Other | | 0.01227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419 ave 4419 max 4419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135195 ave 135195 max 135195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270390 ave 270390 max 270390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270390 Ave neighs/atom = 135.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.65276207666, Press = 0.610552096512188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13490.085 -13490.085 -13560.768 -13560.768 273.55068 273.55068 31899.335 31899.335 1887.3697 1887.3697 79000 -13494.054 -13494.054 -13564.173 -13564.173 271.36814 271.36814 31870.847 31870.847 3578.5357 3578.5357 Loop time of 138.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.528 hours/ns, 7.210 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.57 | 138.57 | 138.57 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088012 | 0.088012 | 0.088012 | 0.0 | 0.06 Other | | 0.01223 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135218 ave 135218 max 135218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270436 ave 270436 max 270436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270436 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.672012728267, Press = -0.16576186287064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13494.054 -13494.054 -13564.173 -13564.173 271.36814 271.36814 31870.847 31870.847 3578.5357 3578.5357 80000 -13491.505 -13491.505 -13560.909 -13560.909 268.6022 268.6022 31921.602 31921.602 115.59815 115.59815 Loop time of 138.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.536 hours/ns, 7.208 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.6 | 138.6 | 138.6 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027026 | 0.027026 | 0.027026 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087969 | 0.087969 | 0.087969 | 0.0 | 0.06 Other | | 0.01248 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135347 ave 135347 max 135347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270694 ave 270694 max 270694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270694 Ave neighs/atom = 135.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.640601101234, Press = -0.368915386423038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13491.505 -13491.505 -13560.909 -13560.909 268.6022 268.6022 31921.602 31921.602 115.59815 115.59815 81000 -13492.821 -13492.821 -13563.56 -13563.56 273.76872 273.76872 31939.585 31939.585 -1589.7372 -1589.7372 Loop time of 139.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.705 hours/ns, 7.177 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.21 | 139.21 | 139.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027248 | 0.027248 | 0.027248 | 0.0 | 0.02 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.088876 | 0.088876 | 0.088876 | 0.0 | 0.06 Other | | 0.01222 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135144 ave 135144 max 135144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270288 ave 270288 max 270288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270288 Ave neighs/atom = 135.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.631851697604, Press = -0.0765483121203053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13492.821 -13492.821 -13563.56 -13563.56 273.76872 273.76872 31939.585 31939.585 -1589.7372 -1589.7372 82000 -13491.367 -13491.367 -13562.067 -13562.067 273.61784 273.61784 31935.918 31935.918 -1120.8126 -1120.8126 Loop time of 139.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.688 hours/ns, 7.180 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.15 | 139.15 | 139.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027276 | 0.027276 | 0.027276 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08834 | 0.08834 | 0.08834 | 0.0 | 0.06 Other | | 0.01232 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135235 ave 135235 max 135235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270470 ave 270470 max 270470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270470 Ave neighs/atom = 135.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.658051025094, Press = 0.13912883243229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13491.367 -13491.367 -13562.067 -13562.067 273.61784 273.61784 31935.918 31935.918 -1120.8126 -1120.8126 83000 -13492.514 -13492.514 -13563.871 -13563.871 276.15986 276.15986 31924.18 31924.18 -373.60995 -373.60995 Loop time of 138.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.625 ns/day, 38.416 hours/ns, 7.231 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.17 | 138.17 | 138.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026558 | 0.026558 | 0.026558 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.087497 | 0.087497 | 0.087497 | 0.0 | 0.06 Other | | 0.01204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4409 ave 4409 max 4409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135151 ave 135151 max 135151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270302 ave 270302 max 270302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270302 Ave neighs/atom = 135.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.670200428153, Press = 0.187062349967264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13492.514 -13492.514 -13563.871 -13563.871 276.15986 276.15986 31924.18 31924.18 -373.60995 -373.60995 84000 -13493.342 -13493.342 -13564.191 -13564.191 274.19493 274.19493 31919.178 31919.178 -145.43704 -145.43704 Loop time of 134.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.335 hours/ns, 7.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.28 | 134.28 | 134.28 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026099 | 0.026099 | 0.026099 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08644 | 0.08644 | 0.08644 | 0.0 | 0.06 Other | | 0.01201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4396 ave 4396 max 4396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.695276025854, Press = -0.0209979893076517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13493.342 -13493.342 -13564.191 -13564.191 274.19493 274.19493 31919.178 31919.178 -145.43704 -145.43704 85000 -13490.856 -13490.856 -13560.872 -13560.872 270.9691 270.9691 31923.014 31923.014 -62.947094 -62.947094 Loop time of 133.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.190 hours/ns, 7.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.76 | 133.76 | 133.76 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026697 | 0.026697 | 0.026697 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08623 | 0.08623 | 0.08623 | 0.0 | 0.06 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135220 ave 135220 max 135220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270440 ave 270440 max 270440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270440 Ave neighs/atom = 135.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.70096623822, Press = 0.0341612051275006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13490.856 -13490.856 -13560.872 -13560.872 270.9691 270.9691 31923.014 31923.014 -62.947094 -62.947094 86000 -13492.906 -13492.906 -13562.76 -13562.76 270.3437 270.3437 31926.861 31926.861 -622.20848 -622.20848 Loop time of 134.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.294 hours/ns, 7.448 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.13 | 134.13 | 134.13 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.086401 | 0.086401 | 0.086401 | 0.0 | 0.06 Other | | 0.01188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135174 ave 135174 max 135174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270348 ave 270348 max 270348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270348 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.698561892793, Press = -0.154117316490605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13492.906 -13492.906 -13562.76 -13562.76 270.3437 270.3437 31926.861 31926.861 -622.20848 -622.20848 87000 -13489.144 -13489.144 -13561.534 -13561.534 280.15546 280.15546 31943.53 31943.53 -1636.1606 -1636.1606 Loop time of 133.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.062 hours/ns, 7.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.3 | 133.3 | 133.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026041 | 0.026041 | 0.026041 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085627 | 0.085627 | 0.085627 | 0.0 | 0.06 Other | | 0.01188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135200 ave 135200 max 135200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270400 ave 270400 max 270400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270400 Ave neighs/atom = 135.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.732970466557, Press = 0.302513071077743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13489.144 -13489.144 -13561.534 -13561.534 280.15546 280.15546 31943.53 31943.53 -1636.1606 -1636.1606 88000 -13493.305 -13493.305 -13565.433 -13565.433 279.14631 279.14631 31915.336 31915.336 204.44641 204.44641 Loop time of 134.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.344 hours/ns, 7.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.31 | 134.31 | 134.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.086436 | 0.086436 | 0.086436 | 0.0 | 0.06 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135090 ave 135090 max 135090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270180 ave 270180 max 270180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270180 Ave neighs/atom = 135.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.735689885984, Press = 0.427452364472885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13493.305 -13493.305 -13565.433 -13565.433 279.14631 279.14631 31915.336 31915.336 204.44641 204.44641 89000 -13491.247 -13491.247 -13562.187 -13562.187 274.54534 274.54534 31903.708 31903.708 1271.1823 1271.1823 Loop time of 133.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.157 hours/ns, 7.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.64 | 133.64 | 133.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026314 | 0.026314 | 0.026314 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.086228 | 0.086228 | 0.086228 | 0.0 | 0.06 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135264 ave 135264 max 135264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270528 ave 270528 max 270528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270528 Ave neighs/atom = 135.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.755693284138, Press = 0.188331046452085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13491.247 -13491.247 -13562.187 -13562.187 274.54534 274.54534 31903.708 31903.708 1271.1823 1271.1823 90000 -13493.739 -13493.739 -13563.965 -13563.965 271.77983 271.77983 31874.56 31874.56 3235.9401 3235.9401 Loop time of 130.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.234 hours/ns, 7.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.32 | 130.32 | 130.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084242 | 0.084242 | 0.084242 | 0.0 | 0.06 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135139 ave 135139 max 135139 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270278 ave 270278 max 270278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270278 Ave neighs/atom = 135.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.768378770483, Press = 0.0627393331787183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13493.739 -13493.739 -13563.965 -13563.965 271.77983 271.77983 31874.56 31874.56 3235.9401 3235.9401 91000 -13488.635 -13488.635 -13560.903 -13560.903 279.68599 279.68599 31895.232 31895.232 2229.276 2229.276 Loop time of 129.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.018 hours/ns, 7.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.54 | 129.54 | 129.54 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026271 | 0.026271 | 0.026271 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08395 | 0.08395 | 0.08395 | 0.0 | 0.06 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135276 ave 135276 max 135276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270552 ave 270552 max 270552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270552 Ave neighs/atom = 135.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.770063621021, Press = -0.479112283654518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13488.635 -13488.635 -13560.903 -13560.903 279.68599 279.68599 31895.232 31895.232 2229.276 2229.276 92000 -13494.515 -13494.515 -13563.912 -13563.912 268.57369 268.57369 31926.604 31926.604 -712.61122 -712.61122 Loop time of 130.275 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.188 hours/ns, 7.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.15 | 130.15 | 130.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025804 | 0.025804 | 0.025804 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083575 | 0.083575 | 0.083575 | 0.0 | 0.06 Other | | 0.01156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135211 ave 135211 max 135211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270422 ave 270422 max 270422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270422 Ave neighs/atom = 135.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.787217260348, Press = -0.248442393253474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13494.515 -13494.515 -13563.912 -13563.912 268.57369 268.57369 31926.604 31926.604 -712.61122 -712.61122 93000 -13493.226 -13493.226 -13562.659 -13562.659 268.71194 268.71194 31947.292 31947.292 -2115.2158 -2115.2158 Loop time of 129.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.064 hours/ns, 7.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.71 | 129.71 | 129.71 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.084414 | 0.084414 | 0.084414 | 0.0 | 0.07 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135191 ave 135191 max 135191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270382 ave 270382 max 270382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270382 Ave neighs/atom = 135.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.776515287867, Press = -0.0719911959693804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13493.226 -13493.226 -13562.659 -13562.659 268.71194 268.71194 31947.292 31947.292 -2115.2158 -2115.2158 94000 -13490.907 -13490.907 -13560.674 -13560.674 270.00563 270.00563 31936.561 31936.561 -1142.0406 -1142.0406 Loop time of 130.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.317 hours/ns, 7.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.62 | 130.62 | 130.62 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084089 | 0.084089 | 0.084089 | 0.0 | 0.06 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135125 ave 135125 max 135125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270250 ave 270250 max 270250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270250 Ave neighs/atom = 135.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.778564708384, Press = 0.5168600855923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13490.907 -13490.907 -13560.674 -13560.674 270.00563 270.00563 31936.561 31936.561 -1142.0406 -1142.0406 95000 -13492.842 -13492.842 -13563.379 -13563.379 272.9851 272.9851 31911.586 31911.586 392.89534 392.89534 Loop time of 129.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.098 hours/ns, 7.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.83 | 129.83 | 129.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083471 | 0.083471 | 0.083471 | 0.0 | 0.06 Other | | 0.01159 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135149 ave 135149 max 135149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270298 ave 270298 max 270298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270298 Ave neighs/atom = 135.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.785662508804, Press = 0.462950973827481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13492.842 -13492.842 -13563.379 -13563.379 272.9851 272.9851 31911.586 31911.586 392.89534 392.89534 96000 -13494.582 -13494.582 -13563.403 -13563.403 266.34314 266.34314 31906.882 31906.882 771.98163 771.98163 Loop time of 130.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.189 hours/ns, 7.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.16 | 130.16 | 130.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025917 | 0.025917 | 0.025917 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083901 | 0.083901 | 0.083901 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135218 ave 135218 max 135218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270436 ave 270436 max 270436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270436 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.803212879715, Press = 0.338418945789384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13494.582 -13494.582 -13563.403 -13563.403 266.34314 266.34314 31906.882 31906.882 771.98163 771.98163 97000 -13490.389 -13490.389 -13563.406 -13563.406 282.58061 282.58061 31875.241 31875.241 3412.1163 3412.1163 Loop time of 130.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.170 hours/ns, 7.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.09 | 130.09 | 130.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.084448 | 0.084448 | 0.084448 | 0.0 | 0.06 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4434 ave 4434 max 4434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.801980679176, Press = 0.337535498255391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13490.389 -13490.389 -13563.406 -13563.406 282.58061 282.58061 31875.241 31875.241 3412.1163 3412.1163 98000 -13493.72 -13493.72 -13563.881 -13563.881 271.53137 271.53137 31885.833 31885.833 2478.9977 2478.9977 Loop time of 131.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.405 hours/ns, 7.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.94 | 130.94 | 130.94 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.084233 | 0.084233 | 0.084233 | 0.0 | 0.06 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135233 ave 135233 max 135233 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270466 ave 270466 max 270466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270466 Ave neighs/atom = 135.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.781197156642, Press = -0.318369304895237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13493.72 -13493.72 -13563.881 -13563.881 271.53137 271.53137 31885.833 31885.833 2478.9977 2478.9977 99000 -13490.788 -13490.788 -13564.483 -13564.483 285.20821 285.20821 31927.67 31927.67 -619.29449 -619.29449 Loop time of 129.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.027 hours/ns, 7.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.57 | 129.57 | 129.57 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025925 | 0.025925 | 0.025925 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084142 | 0.084142 | 0.084142 | 0.0 | 0.06 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135302 ave 135302 max 135302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270604 ave 270604 max 270604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270604 Ave neighs/atom = 135.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.756333029702, Press = -0.199675496666016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13490.788 -13490.788 -13564.483 -13564.483 285.20821 285.20821 31927.67 31927.67 -619.29449 -619.29449 100000 -13494.907 -13494.907 -13564.268 -13564.268 268.43587 268.43587 31915.172 31915.172 105.34348 105.34348 Loop time of 130.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.154 hours/ns, 7.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.03 | 130.03 | 130.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 0.02 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.084204 | 0.084204 | 0.084204 | 0.0 | 0.06 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4394 ave 4394 max 4394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135239 ave 135239 max 135239 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270478 ave 270478 max 270478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270478 Ave neighs/atom = 135.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.739774303746, Press = -0.195007703154504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13494.907 -13494.907 -13564.268 -13564.268 268.43587 268.43587 31915.172 31915.172 105.34348 105.34348 101000 -13492.313 -13492.313 -13562.474 -13562.474 271.53139 271.53139 31929.724 31929.724 -824.90107 -824.90107 Loop time of 130.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.120 hours/ns, 7.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.91 | 129.91 | 129.91 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 0.02 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.085848 | 0.085848 | 0.085848 | 0.0 | 0.07 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135247 ave 135247 max 135247 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270494 ave 270494 max 270494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270494 Ave neighs/atom = 135.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.744773779728, Press = -0.159382434387686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13492.313 -13492.313 -13562.474 -13562.474 271.53139 271.53139 31929.724 31929.724 -824.90107 -824.90107 102000 -13492.066 -13492.066 -13562.07 -13562.07 270.92178 270.92178 31939.594 31939.594 -1361.1962 -1361.1962 Loop time of 130.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.153 hours/ns, 7.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.03 | 130.03 | 130.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02582 | 0.02582 | 0.02582 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084062 | 0.084062 | 0.084062 | 0.0 | 0.06 Other | | 0.01155 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135150 ave 135150 max 135150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270300 ave 270300 max 270300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270300 Ave neighs/atom = 135.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.726106705968, Press = -0.0567828672600667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13492.066 -13492.066 -13562.07 -13562.07 270.92178 270.92178 31939.594 31939.594 -1361.1962 -1361.1962 103000 -13495.304 -13495.304 -13563.713 -13563.713 264.74816 264.74816 31927.69 31927.69 -752.96492 -752.96492 Loop time of 130.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.154 hours/ns, 7.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.03 | 130.03 | 130.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025853 | 0.025853 | 0.025853 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.083863 | 0.083863 | 0.083863 | 0.0 | 0.06 Other | | 0.01139 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4434 ave 4434 max 4434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135132 ave 135132 max 135132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270264 ave 270264 max 270264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270264 Ave neighs/atom = 135.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.71699906965, Press = 0.232361618743363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13495.304 -13495.304 -13563.713 -13563.713 264.74816 264.74816 31927.69 31927.69 -752.96492 -752.96492 104000 -13491.81 -13491.81 -13563.983 -13563.983 279.31394 279.31394 31921.076 31921.076 -97.697294 -97.697294 Loop time of 130.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.203 hours/ns, 7.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.21 | 130.21 | 130.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083915 | 0.083915 | 0.083915 | 0.0 | 0.06 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135267 ave 135267 max 135267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270534 ave 270534 max 270534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270534 Ave neighs/atom = 135.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.684520581924, Press = 0.1960914019559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13491.81 -13491.81 -13563.983 -13563.983 279.31394 279.31394 31921.076 31921.076 -97.697294 -97.697294 105000 -13494.311 -13494.311 -13563.819 -13563.819 269.00323 269.00323 31903.843 31903.843 1033.5892 1033.5892 Loop time of 130.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.205 hours/ns, 7.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.22 | 130.22 | 130.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025912 | 0.025912 | 0.025912 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.084485 | 0.084485 | 0.084485 | 0.0 | 0.06 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135205 ave 135205 max 135205 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270410 ave 270410 max 270410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270410 Ave neighs/atom = 135.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.671273422187, Press = -0.00812463689227289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13494.311 -13494.311 -13563.819 -13563.819 269.00323 269.00323 31903.843 31903.843 1033.5892 1033.5892 106000 -13491.191 -13491.191 -13563.229 -13563.229 278.79368 278.79368 31908.058 31908.058 717.34221 717.34221 Loop time of 129.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.094 hours/ns, 7.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.82 | 129.82 | 129.82 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085752 | 0.085752 | 0.085752 | 0.0 | 0.07 Other | | 0.0119 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135329 ave 135329 max 135329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270658 ave 270658 max 270658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270658 Ave neighs/atom = 135.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.662313305186, Press = -0.311990583871878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13491.191 -13491.191 -13563.229 -13563.229 278.79368 278.79368 31908.058 31908.058 717.34221 717.34221 107000 -13489.665 -13489.665 -13561.277 -13561.277 277.14944 277.14944 31930.871 31930.871 -649.87424 -649.87424 Loop time of 129.962 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.100 hours/ns, 7.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.84 | 129.84 | 129.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02639 | 0.02639 | 0.02639 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084434 | 0.084434 | 0.084434 | 0.0 | 0.06 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135208 ave 135208 max 135208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270416 ave 270416 max 270416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270416 Ave neighs/atom = 135.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.665796038878, Press = -0.587465107389963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13489.665 -13489.665 -13561.277 -13561.277 277.14944 277.14944 31930.871 31930.871 -649.87424 -649.87424 108000 -13494.544 -13494.544 -13564.092 -13564.092 269.15651 269.15651 31940.984 31940.984 -1805.3304 -1805.3304 Loop time of 129.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.963 hours/ns, 7.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.35 | 129.35 | 129.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 0.02 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.084059 | 0.084059 | 0.084059 | 0.0 | 0.06 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135142 ave 135142 max 135142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270284 ave 270284 max 270284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270284 Ave neighs/atom = 135.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.679925088651, Press = -0.0812273890458704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13494.544 -13494.544 -13564.092 -13564.092 269.15651 269.15651 31940.984 31940.984 -1805.3304 -1805.3304 109000 -13490.606 -13490.606 -13562.902 -13562.902 279.79557 279.79557 31927.813 31927.813 -511.30565 -511.30565 Loop time of 130.761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.323 hours/ns, 7.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.64 | 130.64 | 130.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026468 | 0.026468 | 0.026468 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084417 | 0.084417 | 0.084417 | 0.0 | 0.06 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135251 ave 135251 max 135251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270502 ave 270502 max 270502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270502 Ave neighs/atom = 135.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.680749344898, Press = 0.160105747870435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13490.606 -13490.606 -13562.902 -13562.902 279.79557 279.79557 31927.813 31927.813 -511.30565 -511.30565 110000 -13494.169 -13494.169 -13564.406 -13564.406 271.82411 271.82411 31892.696 31892.696 1830.1742 1830.1742 Loop time of 130.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.145 hours/ns, 7.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130 | 130 | 130 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083892 | 0.083892 | 0.083892 | 0.0 | 0.06 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135177 ave 135177 max 135177 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270354 ave 270354 max 270354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270354 Ave neighs/atom = 135.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.700342225564, Press = 0.274244869847756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13494.169 -13494.169 -13564.406 -13564.406 271.82411 271.82411 31892.696 31892.696 1830.1742 1830.1742 111000 -13493.199 -13493.199 -13563.121 -13563.121 270.60336 270.60336 31878.191 31878.191 3300.1193 3300.1193 Loop time of 130.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.233 hours/ns, 7.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.32 | 130.32 | 130.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084134 | 0.084134 | 0.084134 | 0.0 | 0.06 Other | | 0.01159 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135286 ave 135286 max 135286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270572 ave 270572 max 270572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270572 Ave neighs/atom = 135.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.704991365781, Press = -0.15257136878206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13493.199 -13493.199 -13563.121 -13563.121 270.60336 270.60336 31878.191 31878.191 3300.1193 3300.1193 112000 -13492.071 -13492.071 -13563.303 -13563.303 275.67511 275.67511 31932.175 31932.175 -985.11002 -985.11002 Loop time of 131.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.440 hours/ns, 7.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.06 | 131.06 | 131.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026623 | 0.026623 | 0.026623 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085027 | 0.085027 | 0.085027 | 0.0 | 0.06 Other | | 0.01194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135325 ave 135325 max 135325 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270650 ave 270650 max 270650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270650 Ave neighs/atom = 135.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.696514471904, Press = -0.485908869820676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13492.071 -13492.071 -13563.303 -13563.303 275.67511 275.67511 31932.175 31932.175 -985.11002 -985.11002 113000 -13494.548 -13494.548 -13563.433 -13563.433 266.5907 266.5907 31946.8 31946.8 -2216.3693 -2216.3693 Loop time of 130.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.230 hours/ns, 7.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.31 | 130.31 | 130.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026286 | 0.026286 | 0.026286 | 0.0 | 0.02 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.084421 | 0.084421 | 0.084421 | 0.0 | 0.06 Other | | 0.01186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135175 ave 135175 max 135175 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270350 ave 270350 max 270350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270350 Ave neighs/atom = 135.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.693856556653, Press = -0.0465313085406277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13494.548 -13494.548 -13563.433 -13563.433 266.5907 266.5907 31946.8 31946.8 -2216.3693 -2216.3693 114000 -13491.017 -13491.017 -13562.593 -13562.593 277.00476 277.00476 31930.648 31930.648 -591.17513 -591.17513 Loop time of 131.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.488 hours/ns, 7.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.24 | 131.24 | 131.24 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026097 | 0.026097 | 0.026097 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.084691 | 0.084691 | 0.084691 | 0.0 | 0.06 Other | | 0.01176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4420 ave 4420 max 4420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135165 ave 135165 max 135165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270330 ave 270330 max 270330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270330 Ave neighs/atom = 135.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.708847753761, Press = 0.229454876666507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13491.017 -13491.017 -13562.593 -13562.593 277.00476 277.00476 31930.648 31930.648 -591.17513 -591.17513 115000 -13492.876 -13492.876 -13563.737 -13563.737 274.24029 274.24029 31921.119 31921.119 -229.22127 -229.22127 Loop time of 129.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.024 hours/ns, 7.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.57 | 129.57 | 129.57 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.083836 | 0.083836 | 0.083836 | 0.0 | 0.06 Other | | 0.01153 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135207 ave 135207 max 135207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270414 ave 270414 max 270414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270414 Ave neighs/atom = 135.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.714870750311, Press = 0.152634486103188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13492.876 -13492.876 -13563.737 -13563.737 274.24029 274.24029 31921.119 31921.119 -229.22127 -229.22127 116000 -13493.646 -13493.646 -13564.111 -13564.111 272.70716 272.70716 31919.162 31919.162 -147.55719 -147.55719 Loop time of 130.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.248 hours/ns, 7.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.37 | 130.37 | 130.37 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083845 | 0.083845 | 0.083845 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135270 ave 135270 max 135270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270540 ave 270540 max 270540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270540 Ave neighs/atom = 135.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.708405779705, Press = 0.0993427777482302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13493.646 -13493.646 -13564.111 -13564.111 272.70716 272.70716 31919.162 31919.162 -147.55719 -147.55719 117000 -13492.197 -13492.197 -13561.415 -13561.415 267.87866 267.87866 31909.496 31909.496 970.86013 970.86013 Loop time of 129.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.094 hours/ns, 7.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.82 | 129.82 | 129.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025927 | 0.025927 | 0.025927 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08349 | 0.08349 | 0.08349 | 0.0 | 0.06 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135231 ave 135231 max 135231 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270462 ave 270462 max 270462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270462 Ave neighs/atom = 135.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.689272684501, Press = 0.308880011563798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13492.197 -13492.197 -13561.415 -13561.415 267.87866 267.87866 31909.496 31909.496 970.86013 970.86013 118000 -13493.674 -13493.674 -13564.513 -13564.513 274.1562 274.1562 31864.962 31864.962 4203.7129 4203.7129 Loop time of 130.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.374 hours/ns, 7.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.83 | 130.83 | 130.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02674 | 0.02674 | 0.02674 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.084031 | 0.084031 | 0.084031 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135179 ave 135179 max 135179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270358 ave 270358 max 270358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270358 Ave neighs/atom = 135.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.688717345281, Press = 0.0294660575468269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13493.674 -13493.674 -13564.513 -13564.513 274.1562 274.1562 31864.962 31864.962 4203.7129 4203.7129 119000 -13491.194 -13491.194 -13563.748 -13563.748 280.7907 280.7907 31913.269 31913.269 541.20421 541.20421 Loop time of 130.451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.237 hours/ns, 7.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.33 | 130.33 | 130.33 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026222 | 0.026222 | 0.026222 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084036 | 0.084036 | 0.084036 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135368 ave 135368 max 135368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270736 ave 270736 max 270736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270736 Ave neighs/atom = 135.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.703371849033, Press = -0.486564250623702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13491.194 -13491.194 -13563.748 -13563.748 280.7907 280.7907 31913.269 31913.269 541.20421 541.20421 120000 -13493.64 -13493.64 -13564.136 -13564.136 272.82997 272.82997 31941.163 31941.163 -1858.2729 -1858.2729 Loop time of 130.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.287 hours/ns, 7.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.51 | 130.51 | 130.51 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084417 | 0.084417 | 0.084417 | 0.0 | 0.06 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135203 ave 135203 max 135203 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270406 ave 270406 max 270406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270406 Ave neighs/atom = 135.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.69595582826, Press = -0.273031491848918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13493.64 -13493.64 -13564.136 -13564.136 272.82997 272.82997 31941.163 31941.163 -1858.2729 -1858.2729 121000 -13490.25 -13490.25 -13563.247 -13563.247 282.50695 282.50695 31946.893 31946.893 -1978.7811 -1978.7811 Loop time of 131.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.396 hours/ns, 7.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.9 | 130.9 | 130.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026353 | 0.026353 | 0.026353 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086631 | 0.086631 | 0.086631 | 0.0 | 0.07 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135193 ave 135193 max 135193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270386 ave 270386 max 270386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270386 Ave neighs/atom = 135.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.701954239895, Press = 0.0249806165857083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13490.25 -13490.25 -13563.247 -13563.247 282.50695 282.50695 31946.893 31946.893 -1978.7811 -1978.7811 122000 -13492.972 -13492.972 -13563.358 -13563.358 272.40124 272.40124 31920.667 31920.667 -58.298571 -58.298571 Loop time of 130.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.243 hours/ns, 7.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.35 | 130.35 | 130.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.084103 | 0.084103 | 0.084103 | 0.0 | 0.06 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135192 ave 135192 max 135192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270384 ave 270384 max 270384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270384 Ave neighs/atom = 135.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.70190719618, Press = 0.227092549412276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13492.972 -13492.972 -13563.358 -13563.358 272.40124 272.40124 31920.667 31920.667 -58.298571 -58.298571 123000 -13491.037 -13491.037 -13563.125 -13563.125 278.98868 278.98868 31895.826 31895.826 1840.4894 1840.4894 Loop time of 130.182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.162 hours/ns, 7.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.06 | 130.06 | 130.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083839 | 0.083839 | 0.083839 | 0.0 | 0.06 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135192 ave 135192 max 135192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270384 ave 270384 max 270384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270384 Ave neighs/atom = 135.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.717321701235, Press = -0.0218223364918915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13491.037 -13491.037 -13563.125 -13563.125 278.98868 278.98868 31895.826 31895.826 1840.4894 1840.4894 124000 -13494.871 -13494.871 -13564.764 -13564.764 270.49169 270.49169 31912.971 31912.971 369.83336 369.83336 Loop time of 129.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.088 hours/ns, 7.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.8 | 129.8 | 129.8 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025767 | 0.025767 | 0.025767 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083646 | 0.083646 | 0.083646 | 0.0 | 0.06 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419 ave 4419 max 4419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135256 ave 135256 max 135256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270512 ave 270512 max 270512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270512 Ave neighs/atom = 135.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.708484487171, Press = -0.346043392600291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13494.871 -13494.871 -13564.764 -13564.764 270.49169 270.49169 31912.971 31912.971 369.83336 369.83336 125000 -13492.494 -13492.494 -13562.784 -13562.784 272.0284 272.0284 31974.415 31974.415 -4187.3393 -4187.3393 Loop time of 129.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.947 hours/ns, 7.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.29 | 129.29 | 129.29 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025716 | 0.025716 | 0.025716 | 0.0 | 0.02 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.084219 | 0.084219 | 0.084219 | 0.0 | 0.07 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135302 ave 135302 max 135302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270604 ave 270604 max 270604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270604 Ave neighs/atom = 135.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.693495527361, Press = -0.312865999660808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13492.494 -13492.494 -13562.784 -13562.784 272.0284 272.0284 31974.415 31974.415 -4187.3393 -4187.3393 126000 -13493.301 -13493.301 -13562.534 -13562.534 267.93923 267.93923 31933.367 31933.367 -876.781 -876.781 Loop time of 130.199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.166 hours/ns, 7.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.08 | 130.08 | 130.08 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025691 | 0.025691 | 0.025691 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084247 | 0.084247 | 0.084247 | 0.0 | 0.06 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135118 ave 135118 max 135118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270236 ave 270236 max 270236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270236 Ave neighs/atom = 135.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.671686100299, Press = 0.28748131904627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13493.301 -13493.301 -13562.534 -13562.534 267.93923 267.93923 31933.367 31933.367 -876.781 -876.781 127000 -13491.448 -13491.448 -13561.292 -13561.292 270.30057 270.30057 31906.452 31906.452 1305.6156 1305.6156 Loop time of 130.398 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.222 hours/ns, 7.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.28 | 130.28 | 130.28 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083516 | 0.083516 | 0.083516 | 0.0 | 0.06 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135221 ave 135221 max 135221 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270442 ave 270442 max 270442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270442 Ave neighs/atom = 135.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.653227624565, Press = 0.148582994525288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13491.448 -13491.448 -13561.292 -13561.292 270.30057 270.30057 31906.452 31906.452 1305.6156 1305.6156 128000 -13496.716 -13496.716 -13566.207 -13566.207 268.93627 268.93627 31899.614 31899.614 1085.1751 1085.1751 Loop time of 131.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.449 hours/ns, 7.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.09 | 131.09 | 131.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084717 | 0.084717 | 0.084717 | 0.0 | 0.06 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135206 ave 135206 max 135206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270412 ave 270412 max 270412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270412 Ave neighs/atom = 135.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.635680701145, Press = -0.0158090736416872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13496.716 -13496.716 -13566.207 -13566.207 268.93627 268.93627 31899.614 31899.614 1085.1751 1085.1751 129000 -13490.154 -13490.154 -13562.27 -13562.27 279.09558 279.09558 31903.364 31903.364 1448.9277 1448.9277 Loop time of 130.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.375 hours/ns, 7.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.83 | 130.83 | 130.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026222 | 0.026222 | 0.026222 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08486 | 0.08486 | 0.08486 | 0.0 | 0.06 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135358 ave 135358 max 135358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270716 ave 270716 max 270716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270716 Ave neighs/atom = 135.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.625906148583, Press = -0.172614230948132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13490.154 -13490.154 -13562.27 -13562.27 279.09558 279.09558 31903.364 31903.364 1448.9277 1448.9277 130000 -13493.09 -13493.09 -13564.014 -13564.014 274.48068 274.48068 31935.263 31935.263 -1308.0185 -1308.0185 Loop time of 130.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.168 hours/ns, 7.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.08 | 130.08 | 130.08 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.084593 | 0.084593 | 0.084593 | 0.0 | 0.06 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135223 ave 135223 max 135223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270446 ave 270446 max 270446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270446 Ave neighs/atom = 135.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.626678596959, Press = -0.383156401011194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13493.09 -13493.09 -13564.014 -13564.014 274.48068 274.48068 31935.263 31935.263 -1308.0185 -1308.0185 131000 -13491.445 -13491.445 -13563.622 -13563.622 279.33254 279.33254 31967.269 31967.269 -3649.0117 -3649.0117 Loop time of 129.863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.073 hours/ns, 7.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.74 | 129.74 | 129.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084194 | 0.084194 | 0.084194 | 0.0 | 0.06 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425 ave 4425 max 4425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135209 ave 135209 max 135209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270418 ave 270418 max 270418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270418 Ave neighs/atom = 135.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.619871751027, Press = -0.114475501875841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13491.445 -13491.445 -13563.622 -13563.622 279.33254 279.33254 31967.269 31967.269 -3649.0117 -3649.0117 132000 -13494.746 -13494.746 -13564.126 -13564.126 268.50602 268.50602 31943.511 31943.511 -2007.4339 -2007.4339 Loop time of 129.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.022 hours/ns, 7.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.56 | 129.56 | 129.56 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083515 | 0.083515 | 0.083515 | 0.0 | 0.06 Other | | 0.01144 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135086 ave 135086 max 135086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270172 ave 270172 max 270172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270172 Ave neighs/atom = 135.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.60447748902, Press = 0.201242782257392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13494.746 -13494.746 -13564.126 -13564.126 268.50602 268.50602 31943.511 31943.511 -2007.4339 -2007.4339 133000 -13491.362 -13491.362 -13562.446 -13562.446 275.10211 275.10211 31921.518 31921.518 -32.810415 -32.810415 Loop time of 130.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.176 hours/ns, 7.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.11 | 130.11 | 130.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083749 | 0.083749 | 0.083749 | 0.0 | 0.06 Other | | 0.01137 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135224 ave 135224 max 135224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270448 ave 270448 max 270448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270448 Ave neighs/atom = 135.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.590500682599, Press = 0.276937790789117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13491.362 -13491.362 -13562.446 -13562.446 275.10211 275.10211 31921.518 31921.518 -32.810415 -32.810415 134000 -13493.27 -13493.27 -13565.001 -13565.001 277.609 277.609 31927.322 31927.322 -854.10873 -854.10873 Loop time of 129.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.991 hours/ns, 7.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.45 | 129.45 | 129.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084109 | 0.084109 | 0.084109 | 0.0 | 0.06 Other | | 0.0116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135223 ave 135223 max 135223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270446 ave 270446 max 270446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270446 Ave neighs/atom = 135.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.584198064923, Press = 0.183818572770148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13493.27 -13493.27 -13565.001 -13565.001 277.609 277.609 31927.322 31927.322 -854.10873 -854.10873 135000 -13490.343 -13490.343 -13561.532 -13561.532 275.50681 275.50681 31910.624 31910.624 888.67639 888.67639 Loop time of 131.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.421 hours/ns, 7.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.99 | 130.99 | 130.99 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084585 | 0.084585 | 0.084585 | 0.0 | 0.06 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135224 ave 135224 max 135224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270448 ave 270448 max 270448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270448 Ave neighs/atom = 135.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.597976494222, Press = 0.244468980233128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13490.343 -13490.343 -13561.532 -13561.532 275.50681 275.50681 31910.624 31910.624 888.67639 888.67639 136000 -13492.814 -13492.814 -13566.287 -13566.287 284.34587 284.34587 31874.964 31874.964 3132.2646 3132.2646 Loop time of 129.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.072 hours/ns, 7.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.74 | 129.74 | 129.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.084625 | 0.084625 | 0.084625 | 0.0 | 0.07 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135222 ave 135222 max 135222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270444 ave 270444 max 270444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270444 Ave neighs/atom = 135.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.611284132308, Press = -0.0116173977041732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13492.814 -13492.814 -13566.287 -13566.287 284.34587 284.34587 31874.964 31874.964 3132.2646 3132.2646 137000 -13490.887 -13490.887 -13561.969 -13561.969 275.09549 275.09549 31912.931 31912.931 756.57386 756.57386 Loop time of 130.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.254 hours/ns, 7.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.39 | 130.39 | 130.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026497 | 0.026497 | 0.026497 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084911 | 0.084911 | 0.084911 | 0.0 | 0.07 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135306 ave 135306 max 135306 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270612 ave 270612 max 270612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270612 Ave neighs/atom = 135.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.615960841925, Press = -0.398389134253529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13490.887 -13490.887 -13561.969 -13561.969 275.09549 275.09549 31912.931 31912.931 756.57386 756.57386 138000 -13495.119 -13495.119 -13565.885 -13565.885 273.87039 273.87039 31938.233 31938.233 -1777.4704 -1777.4704 Loop time of 129.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.091 hours/ns, 7.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.81 | 129.81 | 129.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084352 | 0.084352 | 0.084352 | 0.0 | 0.06 Other | | 0.01178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135203 ave 135203 max 135203 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270406 ave 270406 max 270406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270406 Ave neighs/atom = 135.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.613569274778, Press = -0.130699613726928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13495.119 -13495.119 -13565.885 -13565.885 273.87039 273.87039 31938.233 31938.233 -1777.4704 -1777.4704 139000 -13491.075 -13491.075 -13562.691 -13562.691 277.16153 277.16153 31932.792 31932.792 -795.20574 -795.20574 Loop time of 130.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.337 hours/ns, 7.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.69 | 130.69 | 130.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084784 | 0.084784 | 0.084784 | 0.0 | 0.06 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135259 ave 135259 max 135259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270518 ave 270518 max 270518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270518 Ave neighs/atom = 135.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.593580978318, Press = 0.0590241453050803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13491.075 -13491.075 -13562.691 -13562.691 277.16153 277.16153 31932.792 31932.792 -795.20574 -795.20574 140000 -13492.811 -13492.811 -13562.878 -13562.878 271.16342 271.16342 31919.77 31919.77 -105.14971 -105.14971 Loop time of 131.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.466 hours/ns, 7.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.16 | 131.16 | 131.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025681 | 0.025681 | 0.025681 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084402 | 0.084402 | 0.084402 | 0.0 | 0.06 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135229 ave 135229 max 135229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270458 ave 270458 max 270458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270458 Ave neighs/atom = 135.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.587279522433, Press = 0.280729840455471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13492.811 -13492.811 -13562.878 -13562.878 271.16342 271.16342 31919.77 31919.77 -105.14971 -105.14971 141000 -13491.561 -13491.561 -13564.083 -13564.083 280.66665 280.66665 31889.467 31889.467 2156.2605 2156.2605 Loop time of 130.626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.285 hours/ns, 7.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.5 | 130.5 | 130.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084902 | 0.084902 | 0.084902 | 0.0 | 0.06 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135234 ave 135234 max 135234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270468 ave 270468 max 270468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270468 Ave neighs/atom = 135.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.608241888745, Press = 0.250514824750786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13491.561 -13491.561 -13564.083 -13564.083 280.66665 280.66665 31889.467 31889.467 2156.2605 2156.2605 142000 -13495.424 -13495.424 -13564.747 -13564.747 268.28596 268.28596 31886.599 31886.599 2393.655 2393.655 Loop time of 130.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.297 hours/ns, 7.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.55 | 130.55 | 130.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084525 | 0.084525 | 0.084525 | 0.0 | 0.06 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135240 ave 135240 max 135240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270480 ave 270480 max 270480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270480 Ave neighs/atom = 135.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.606117576849, Press = -0.108801034715663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13495.424 -13495.424 -13564.747 -13564.747 268.28596 268.28596 31886.599 31886.599 2393.655 2393.655 143000 -13491.025 -13491.025 -13563.079 -13563.079 278.85905 278.85905 31930.851 31930.851 -827.81231 -827.81231 Loop time of 130.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.225 hours/ns, 7.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.29 | 130.29 | 130.29 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083562 | 0.083562 | 0.083562 | 0.0 | 0.06 Other | | 0.01138 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270574 ave 270574 max 270574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270574 Ave neighs/atom = 135.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.598803914301, Press = -0.32519064450247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13491.025 -13491.025 -13563.079 -13563.079 278.85905 278.85905 31930.851 31930.851 -827.81231 -827.81231 144000 -13493.461 -13493.461 -13562.767 -13562.767 268.22304 268.22304 31947.035 31947.035 -2044.2738 -2044.2738 Loop time of 129.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.066 hours/ns, 7.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.72 | 129.72 | 129.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083605 | 0.083605 | 0.083605 | 0.0 | 0.06 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135217 ave 135217 max 135217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270434 ave 270434 max 270434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270434 Ave neighs/atom = 135.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.604505293295, Press = -0.0822561299478204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13493.461 -13493.461 -13562.767 -13562.767 268.22304 268.22304 31947.035 31947.035 -2044.2738 -2044.2738 145000 -13493.872 -13493.872 -13565.155 -13565.155 275.8742 275.8742 31928.622 31928.622 -835.09546 -835.09546 Loop time of 130.458 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.238 hours/ns, 7.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.34 | 130.34 | 130.34 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.084634 | 0.084634 | 0.084634 | 0.0 | 0.06 Other | | 0.01176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4430 ave 4430 max 4430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135199 ave 135199 max 135199 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270398 ave 270398 max 270398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270398 Ave neighs/atom = 135.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.603426340418, Press = 0.254673405629919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13493.872 -13493.872 -13565.155 -13565.155 275.8742 275.8742 31928.622 31928.622 -835.09546 -835.09546 146000 -13492.91 -13492.91 -13563.811 -13563.811 274.3938 274.3938 31900.69 31900.69 1424.7504 1424.7504 Loop time of 130.227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.174 hours/ns, 7.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.11 | 130.11 | 130.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0258 | 0.0258 | 0.0258 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08388 | 0.08388 | 0.08388 | 0.0 | 0.06 Other | | 0.01185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135193 ave 135193 max 135193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270386 ave 270386 max 270386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270386 Ave neighs/atom = 135.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.603747024875, Press = 0.44318232278354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13492.91 -13492.91 -13563.811 -13563.811 274.3938 274.3938 31900.69 31900.69 1424.7504 1424.7504 147000 -13493.529 -13493.529 -13562.946 -13562.946 268.65216 268.65216 31866.912 31866.912 4102.9492 4102.9492 Loop time of 129.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.028 hours/ns, 7.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.58 | 129.58 | 129.58 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026094 | 0.026094 | 0.026094 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084585 | 0.084585 | 0.084585 | 0.0 | 0.07 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135289 ave 135289 max 135289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270578 ave 270578 max 270578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270578 Ave neighs/atom = 135.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.591261457347, Press = 0.179764681379894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13493.529 -13493.529 -13562.946 -13562.946 268.65216 268.65216 31866.912 31866.912 4102.9492 4102.9492 148000 -13492.193 -13492.193 -13561.774 -13561.774 269.28531 269.28531 31909.774 31909.774 958.16089 958.16089 Loop time of 129.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.952 hours/ns, 7.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.31 | 129.31 | 129.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026657 | 0.026657 | 0.026657 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084239 | 0.084239 | 0.084239 | 0.0 | 0.07 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135321 ave 135321 max 135321 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270642 ave 270642 max 270642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270642 Ave neighs/atom = 135.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.593591230767, Press = -0.0670214931685847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13492.193 -13492.193 -13561.774 -13561.774 269.28531 269.28531 31909.774 31909.774 958.16089 958.16089 149000 -13491.564 -13491.564 -13563.122 -13563.122 276.93829 276.93829 31929.825 31929.825 -660.82673 -660.82673 Loop time of 131.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.463 hours/ns, 7.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.14 | 131.14 | 131.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084931 | 0.084931 | 0.084931 | 0.0 | 0.06 Other | | 0.01196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135218 ave 135218 max 135218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270436 ave 270436 max 270436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270436 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.581562218369, Press = 0.0259839426525578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13491.564 -13491.564 -13563.122 -13563.122 276.93829 276.93829 31929.825 31929.825 -660.82673 -660.82673 150000 -13493.876 -13493.876 -13565.004 -13565.004 275.27203 275.27203 31928.184 31928.184 -993.25283 -993.25283 Loop time of 130.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.243 hours/ns, 7.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.35 | 130.35 | 130.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084854 | 0.084854 | 0.084854 | 0.0 | 0.07 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135212 ave 135212 max 135212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270424 ave 270424 max 270424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270424 Ave neighs/atom = 135.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.56948331668, Press = 0.000937408990594641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13493.876 -13493.876 -13565.004 -13565.004 275.27203 275.27203 31928.184 31928.184 -993.25283 -993.25283 151000 -13493.525 -13493.525 -13561.684 -13561.684 263.78064 263.78064 31944.01 31944.01 -1770.0097 -1770.0097 Loop time of 130.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.177 hours/ns, 7.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.11 | 130.11 | 130.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026391 | 0.026391 | 0.026391 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085187 | 0.085187 | 0.085187 | 0.0 | 0.07 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135254 ave 135254 max 135254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270508 ave 270508 max 270508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270508 Ave neighs/atom = 135.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.580948458927, Press = 0.140197710549129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13493.525 -13493.525 -13561.684 -13561.684 263.78064 263.78064 31944.01 31944.01 -1770.0097 -1770.0097 152000 -13489.233 -13489.233 -13563.178 -13563.178 286.17744 286.17744 31929.118 31929.118 -573.30527 -573.30527 Loop time of 130.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.209 hours/ns, 7.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.23 | 130.23 | 130.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025971 | 0.025971 | 0.025971 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084173 | 0.084173 | 0.084173 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135118 ave 135118 max 135118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270236 ave 270236 max 270236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270236 Ave neighs/atom = 135.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.591649900075, Press = 0.298406227504592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13489.233 -13489.233 -13563.178 -13563.178 286.17744 286.17744 31929.118 31929.118 -573.30527 -573.30527 153000 -13493.721 -13493.721 -13563.942 -13563.942 271.76413 271.76413 31890.976 31890.976 2188.5927 2188.5927 Loop time of 130.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.367 hours/ns, 7.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.8 | 130.8 | 130.8 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08477 | 0.08477 | 0.08477 | 0.0 | 0.06 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135236 ave 135236 max 135236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270472 ave 270472 max 270472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270472 Ave neighs/atom = 135.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.600950231441, Press = 0.355000473738103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13493.721 -13493.721 -13563.942 -13563.942 271.76413 271.76413 31890.976 31890.976 2188.5927 2188.5927 154000 -13489.881 -13489.881 -13561.265 -13561.265 276.26453 276.26453 31896.115 31896.115 2204.3739 2204.3739 Loop time of 129.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.087 hours/ns, 7.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.79 | 129.79 | 129.79 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085024 | 0.085024 | 0.085024 | 0.0 | 0.07 Other | | 0.01194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135271 ave 135271 max 135271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270542 ave 270542 max 270542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270542 Ave neighs/atom = 135.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.60984606329, Press = 0.0120969527094077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13489.881 -13489.881 -13561.265 -13561.265 276.26453 276.26453 31896.115 31896.115 2204.3739 2204.3739 155000 -13495.107 -13495.107 -13565.366 -13565.366 271.90945 271.90945 31920.327 31920.327 -405.2688 -405.2688 Loop time of 130.156 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.154 hours/ns, 7.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.03 | 130.03 | 130.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026072 | 0.026072 | 0.026072 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084464 | 0.084464 | 0.084464 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135189 ave 135189 max 135189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270378 ave 270378 max 270378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270378 Ave neighs/atom = 135.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.609770646601, Press = -0.0767963241772356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13495.107 -13495.107 -13565.366 -13565.366 271.90945 271.90945 31920.327 31920.327 -405.2688 -405.2688 156000 -13491.219 -13491.219 -13561.014 -13561.014 270.11495 270.11495 31928.291 31928.291 -340.32633 -340.32633 Loop time of 130.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.324 hours/ns, 7.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.65 | 130.65 | 130.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08472 | 0.08472 | 0.08472 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135260 ave 135260 max 135260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270520 ave 270520 max 270520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270520 Ave neighs/atom = 135.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.597917341759, Press = -0.0299862417654333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13491.219 -13491.219 -13561.014 -13561.014 270.11495 270.11495 31928.291 31928.291 -340.32633 -340.32633 157000 -13496.83 -13496.83 -13566.065 -13566.065 267.94695 267.94695 31933.771 31933.771 -1352.9768 -1352.9768 Loop time of 131.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.414 hours/ns, 7.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.97 | 130.97 | 130.97 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026502 | 0.026502 | 0.026502 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087088 | 0.087088 | 0.087088 | 0.0 | 0.07 Other | | 0.01179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135150 ave 135150 max 135150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270300 ave 270300 max 270300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270300 Ave neighs/atom = 135.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.577459328795, Press = 0.113119374149104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13496.83 -13496.83 -13566.065 -13566.065 267.94695 267.94695 31933.771 31933.771 -1352.9768 -1352.9768 158000 -13491.994 -13491.994 -13561.774 -13561.774 270.05364 270.05364 31897.842 31897.842 1763.9823 1763.9823 Loop time of 130.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.345 hours/ns, 7.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.72 | 130.72 | 130.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025883 | 0.025883 | 0.025883 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084615 | 0.084615 | 0.084615 | 0.0 | 0.06 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135245 ave 135245 max 135245 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270490 ave 270490 max 270490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270490 Ave neighs/atom = 135.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.568468771176, Press = 0.251910521782481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13491.994 -13491.994 -13561.774 -13561.774 270.05364 270.05364 31897.842 31897.842 1763.9823 1763.9823 159000 -13491.706 -13491.706 -13562.494 -13562.494 273.95465 273.95465 31871.263 31871.263 3902.0612 3902.0612 Loop time of 130.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.219 hours/ns, 7.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.27 | 130.27 | 130.27 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026136 | 0.026136 | 0.026136 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08444 | 0.08444 | 0.08444 | 0.0 | 0.06 Other | | 0.01156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.557569352866, Press = -0.00594370373161744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13491.706 -13491.706 -13562.494 -13562.494 273.95465 273.95465 31871.263 31871.263 3902.0612 3902.0612 160000 -13492.943 -13492.943 -13563.099 -13563.099 271.51192 271.51192 31917.758 31917.758 176.56524 176.56524 Loop time of 130.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.361 hours/ns, 7.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.78 | 130.78 | 130.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026401 | 0.026401 | 0.026401 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084468 | 0.084468 | 0.084468 | 0.0 | 0.06 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135282 ave 135282 max 135282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270564 ave 270564 max 270564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270564 Ave neighs/atom = 135.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.566265844225, Press = -0.256612537829637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13492.943 -13492.943 -13563.099 -13563.099 271.51192 271.51192 31917.758 31917.758 176.56524 176.56524 161000 -13491.991 -13491.991 -13562.013 -13562.013 270.99194 270.99194 31947.049 31947.049 -1946.2721 -1946.2721 Loop time of 130.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.129 hours/ns, 7.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.94 | 129.94 | 129.94 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026181 | 0.026181 | 0.026181 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084815 | 0.084815 | 0.084815 | 0.0 | 0.07 Other | | 0.0116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135262 ave 135262 max 135262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270524 ave 270524 max 270524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270524 Ave neighs/atom = 135.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.552883285689, Press = -0.0154752784834243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13491.991 -13491.991 -13562.013 -13562.013 270.99194 270.99194 31947.049 31947.049 -1946.2721 -1946.2721 162000 -13493.912 -13493.912 -13564.497 -13564.497 273.17127 273.17127 31927.097 31927.097 -689.6697 -689.6697 Loop time of 130.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.294 hours/ns, 7.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.54 | 130.54 | 130.54 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025987 | 0.025987 | 0.025987 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084969 | 0.084969 | 0.084969 | 0.0 | 0.07 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135121 ave 135121 max 135121 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270242 ave 270242 max 270242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270242 Ave neighs/atom = 135.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.554993804434, Press = 0.157713201867803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13493.912 -13493.912 -13564.497 -13564.497 273.17127 273.17127 31927.097 31927.097 -689.6697 -689.6697 163000 -13490.632 -13490.632 -13563.224 -13563.224 280.94121 280.94121 31904.993 31904.993 1193.7115 1193.7115 Loop time of 129.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.976 hours/ns, 7.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.39 | 129.39 | 129.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08418 | 0.08418 | 0.08418 | 0.0 | 0.06 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135228 ave 135228 max 135228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270456 ave 270456 max 270456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270456 Ave neighs/atom = 135.228 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.551431841461, Press = 0.337601357706892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13490.632 -13490.632 -13563.224 -13563.224 280.94121 280.94121 31904.993 31904.993 1193.7115 1193.7115 164000 -13492.951 -13492.951 -13561.811 -13561.811 266.49458 266.49458 31857.703 31857.703 4890.9113 4890.9113 Loop time of 130.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.292 hours/ns, 7.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.53 | 130.53 | 130.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026139 | 0.026139 | 0.026139 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084103 | 0.084103 | 0.084103 | 0.0 | 0.06 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135240 ave 135240 max 135240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270480 ave 270480 max 270480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270480 Ave neighs/atom = 135.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.557176460114, Press = 0.0632174536108289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13492.951 -13492.951 -13561.811 -13561.811 266.49458 266.49458 31857.703 31857.703 4890.9113 4890.9113 165000 -13491.242 -13491.242 -13562.141 -13562.141 274.38896 274.38896 31914.036 31914.036 552.78608 552.78608 Loop time of 130.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.286 hours/ns, 7.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.51 | 130.51 | 130.51 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084008 | 0.084008 | 0.084008 | 0.0 | 0.06 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4497 ave 4497 max 4497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135271 ave 135271 max 135271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270542 ave 270542 max 270542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270542 Ave neighs/atom = 135.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.555550548522, Press = -0.160340556785309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13491.242 -13491.242 -13562.141 -13562.141 274.38896 274.38896 31914.036 31914.036 552.78608 552.78608 166000 -13492.938 -13492.938 -13563.708 -13563.708 273.88555 273.88555 31925.757 31925.757 -660.25542 -660.25542 Loop time of 130.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.158 hours/ns, 7.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.05 | 130.05 | 130.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 0.02 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.084338 | 0.084338 | 0.084338 | 0.0 | 0.06 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135177 ave 135177 max 135177 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270354 ave 270354 max 270354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270354 Ave neighs/atom = 135.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.552385963479, Press = -0.0614772726306794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13492.938 -13492.938 -13563.708 -13563.708 273.88555 273.88555 31925.757 31925.757 -660.25542 -660.25542 167000 -13492.747 -13492.747 -13560.812 -13560.812 263.41881 263.41881 31936.41 31936.41 -1095.8074 -1095.8074 Loop time of 130.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.213 hours/ns, 7.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.25 | 130.25 | 130.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083257 | 0.083257 | 0.083257 | 0.0 | 0.06 Other | | 0.01159 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135195 ave 135195 max 135195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270390 ave 270390 max 270390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270390 Ave neighs/atom = 135.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.555523657072, Press = 0.0583413933588417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13492.747 -13492.747 -13560.812 -13560.812 263.41881 263.41881 31936.41 31936.41 -1095.8074 -1095.8074 168000 -13494.348 -13494.348 -13564.799 -13564.799 272.65056 272.65056 31928.203 31928.203 -845.7054 -845.7054 Loop time of 129.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.103 hours/ns, 7.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.85 | 129.85 | 129.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085167 | 0.085167 | 0.085167 | 0.0 | 0.07 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135124 ave 135124 max 135124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270248 ave 270248 max 270248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270248 Ave neighs/atom = 135.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.544404965618, Press = 0.332564867681298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13494.348 -13494.348 -13564.799 -13564.799 272.65056 272.65056 31928.203 31928.203 -845.7054 -845.7054 169000 -13491.352 -13491.352 -13561.521 -13561.521 271.56213 271.56213 31874.92 31874.92 3614.8085 3614.8085 Loop time of 131.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.404 hours/ns, 7.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.93 | 130.93 | 130.93 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085139 | 0.085139 | 0.085139 | 0.0 | 0.06 Other | | 0.01186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135227 ave 135227 max 135227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270454 ave 270454 max 270454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270454 Ave neighs/atom = 135.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.539451949232, Press = 0.440133913689129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13491.352 -13491.352 -13561.521 -13561.521 271.56213 271.56213 31874.92 31874.92 3614.8085 3614.8085 170000 -13493.175 -13493.175 -13564.06 -13564.06 274.33252 274.33252 31895.84 31895.84 1638.4435 1638.4435 Loop time of 130.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.213 hours/ns, 7.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.24 | 130.24 | 130.24 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026257 | 0.026257 | 0.026257 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084479 | 0.084479 | 0.084479 | 0.0 | 0.06 Other | | 0.01185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270574 ave 270574 max 270574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270574 Ave neighs/atom = 135.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.535203887452, Press = -0.0030283228843823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13493.175 -13493.175 -13564.06 -13564.06 274.33252 274.33252 31895.84 31895.84 1638.4435 1638.4435 171000 -13489.725 -13489.725 -13562.891 -13562.891 283.16188 283.16188 31922.729 31922.729 -234.82589 -234.82589 Loop time of 130.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.217 hours/ns, 7.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.26 | 130.26 | 130.26 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026198 | 0.026198 | 0.026198 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084755 | 0.084755 | 0.084755 | 0.0 | 0.07 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135230 ave 135230 max 135230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270460 ave 270460 max 270460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270460 Ave neighs/atom = 135.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.547594710808, Press = -0.117144018065237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13489.725 -13489.725 -13562.891 -13562.891 283.16188 283.16188 31922.729 31922.729 -234.82589 -234.82589 172000 -13494.258 -13494.258 -13564.87 -13564.87 273.27617 273.27617 31935.306 31935.306 -1437.4774 -1437.4774 Loop time of 129.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 36.004 hours/ns, 7.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.49 | 129.49 | 129.49 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02583 | 0.02583 | 0.02583 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.083875 | 0.083875 | 0.083875 | 0.0 | 0.06 Other | | 0.01163 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135197 ave 135197 max 135197 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270394 ave 270394 max 270394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270394 Ave neighs/atom = 135.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.548865333894, Press = 0.00487668937204049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13494.258 -13494.258 -13564.87 -13564.87 273.27617 273.27617 31935.306 31935.306 -1437.4774 -1437.4774 173000 -13491.54 -13491.54 -13562.937 -13562.937 276.31365 276.31365 31952.743 31952.743 -2386.6197 -2386.6197 Loop time of 131.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.474 hours/ns, 7.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.18 | 131.18 | 131.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026675 | 0.026675 | 0.026675 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084412 | 0.084412 | 0.084412 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4441 ave 4441 max 4441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135241 ave 135241 max 135241 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270482 ave 270482 max 270482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270482 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.557585942741, Press = 0.169844770541926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13491.54 -13491.54 -13562.937 -13562.937 276.31365 276.31365 31952.743 31952.743 -2386.6197 -2386.6197 174000 -13494.877 -13494.877 -13562.909 -13562.909 263.2911 263.2911 31920.658 31920.658 -150.58747 -150.58747 Loop time of 129.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.081 hours/ns, 7.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.77 | 129.77 | 129.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083962 | 0.083962 | 0.083962 | 0.0 | 0.06 Other | | 0.01176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135144 ave 135144 max 135144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270288 ave 270288 max 270288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270288 Ave neighs/atom = 135.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.569447690848, Press = 0.524064794651572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13494.877 -13494.877 -13562.909 -13562.909 263.2911 263.2911 31920.658 31920.658 -150.58747 -150.58747 175000 -13489.451 -13489.451 -13560.659 -13560.659 275.58131 275.58131 31889.878 31889.878 2533.5272 2533.5272 Loop time of 130.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.271 hours/ns, 7.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.45 | 130.45 | 130.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02607 | 0.02607 | 0.02607 | 0.0 | 0.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.085622 | 0.085622 | 0.085622 | 0.0 | 0.07 Other | | 0.01182 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135185 ave 135185 max 135185 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270370 ave 270370 max 270370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270370 Ave neighs/atom = 135.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.577864758964, Press = 0.300313234144849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13489.451 -13489.451 -13560.659 -13560.659 275.58131 275.58131 31889.878 31889.878 2533.5272 2533.5272 176000 -13493.289 -13493.289 -13564.431 -13564.431 275.32559 275.32559 31899.137 31899.137 1386.1867 1386.1867 Loop time of 130.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.350 hours/ns, 7.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.74 | 130.74 | 130.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026495 | 0.026495 | 0.026495 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08447 | 0.08447 | 0.08447 | 0.0 | 0.06 Other | | 0.01201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135238 ave 135238 max 135238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270476 ave 270476 max 270476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270476 Ave neighs/atom = 135.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.580288059485, Press = -0.052313407106152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13493.289 -13493.289 -13564.431 -13564.431 275.32559 275.32559 31899.137 31899.137 1386.1867 1386.1867 177000 -13492.004 -13492.004 -13561.963 -13561.963 270.74801 270.74801 31920.194 31920.194 111.58214 111.58214 Loop time of 130.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.287 hours/ns, 7.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.51 | 130.51 | 130.51 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026287 | 0.026287 | 0.026287 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085069 | 0.085069 | 0.085069 | 0.0 | 0.07 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135315 ave 135315 max 135315 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270630 ave 270630 max 270630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270630 Ave neighs/atom = 135.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.593357402697, Press = -0.172466727128101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13492.004 -13492.004 -13561.963 -13561.963 270.74801 270.74801 31920.194 31920.194 111.58214 111.58214 178000 -13492.949 -13492.949 -13563.392 -13563.392 272.61938 272.61938 31930.172 31930.172 -832.28106 -832.28106 Loop time of 130.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.131 hours/ns, 7.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.95 | 129.95 | 129.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025953 | 0.025953 | 0.025953 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085278 | 0.085278 | 0.085278 | 0.0 | 0.07 Other | | 0.01178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135147 ave 135147 max 135147 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270294 ave 270294 max 270294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270294 Ave neighs/atom = 135.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.588641114985, Press = -0.101835188646973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13492.949 -13492.949 -13563.392 -13563.392 272.61938 272.61938 31930.172 31930.172 -832.28106 -832.28106 179000 -13490.687 -13490.687 -13562.299 -13562.299 277.14816 277.14816 31932.818 31932.818 -894.51679 -894.51679 Loop time of 130.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.253 hours/ns, 7.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.39 | 130.39 | 130.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025894 | 0.025894 | 0.025894 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08391 | 0.08391 | 0.08391 | 0.0 | 0.06 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135145 ave 135145 max 135145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270290 ave 270290 max 270290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270290 Ave neighs/atom = 135.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.589998004787, Press = 0.0832590649067978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13490.687 -13490.687 -13562.299 -13562.299 277.14816 277.14816 31932.818 31932.818 -894.51679 -894.51679 180000 -13492.468 -13492.468 -13562.741 -13562.741 271.96446 271.96446 31924.535 31924.535 -387.25407 -387.25407 Loop time of 130.132 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.148 hours/ns, 7.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.01 | 130.01 | 130.01 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025765 | 0.025765 | 0.025765 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083353 | 0.083353 | 0.083353 | 0.0 | 0.06 Other | | 0.01147 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135158 ave 135158 max 135158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270316 ave 270316 max 270316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270316 Ave neighs/atom = 135.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.589857684675, Press = 0.134384955054161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13492.468 -13492.468 -13562.741 -13562.741 271.96446 271.96446 31924.535 31924.535 -387.25407 -387.25407 181000 -13492.41 -13492.41 -13562.486 -13562.486 271.20085 271.20085 31902.264 31902.264 1423.5366 1423.5366 Loop time of 130.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.291 hours/ns, 7.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.53 | 130.53 | 130.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083852 | 0.083852 | 0.083852 | 0.0 | 0.06 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135179 ave 135179 max 135179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270358 ave 270358 max 270358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270358 Ave neighs/atom = 135.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.603173647304, Press = 0.206993188200861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13492.41 -13492.41 -13562.486 -13562.486 271.20085 271.20085 31902.264 31902.264 1423.5366 1423.5366 182000 -13490.825 -13490.825 -13564.117 -13564.117 283.64737 283.64737 31876.857 31876.857 3149.2681 3149.2681 Loop time of 130.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.250 hours/ns, 7.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.38 | 130.38 | 130.38 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.08457 | 0.08457 | 0.08457 | 0.0 | 0.06 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135198 ave 135198 max 135198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270396 ave 270396 max 270396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270396 Ave neighs/atom = 135.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.603677862498, Press = 0.125518848412313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13490.825 -13490.825 -13564.117 -13564.117 283.64737 283.64737 31876.857 31876.857 3149.2681 3149.2681 183000 -13492.227 -13492.227 -13564.006 -13564.006 277.79262 277.79262 31888.993 31888.993 2272.5527 2272.5527 Loop time of 128.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.723 hours/ns, 7.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.48 | 128.48 | 128.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083831 | 0.083831 | 0.083831 | 0.0 | 0.07 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135294 ave 135294 max 135294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270588 ave 270588 max 270588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270588 Ave neighs/atom = 135.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.615419379662, Press = -0.268434512840654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13492.227 -13492.227 -13564.006 -13564.006 277.79262 277.79262 31888.993 31888.993 2272.5527 2272.5527 184000 -13492.718 -13492.718 -13564.392 -13564.392 277.38695 277.38695 31941.014 31941.014 -1739.1385 -1739.1385 Loop time of 130.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.115 hours/ns, 7.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.89 | 129.89 | 129.89 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026251 | 0.026251 | 0.026251 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084141 | 0.084141 | 0.084141 | 0.0 | 0.06 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4495 ave 4495 max 4495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135311 ave 135311 max 135311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270622 ave 270622 max 270622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270622 Ave neighs/atom = 135.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.612092726979, Press = -0.143395290817241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13492.718 -13492.718 -13564.392 -13564.392 277.38695 277.38695 31941.014 31941.014 -1739.1385 -1739.1385 185000 -13490.186 -13490.186 -13562.002 -13562.002 277.93434 277.93434 31938.148 31938.148 -1297.9556 -1297.9556 Loop time of 129.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.052 hours/ns, 7.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.66 | 129.66 | 129.66 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083894 | 0.083894 | 0.083894 | 0.0 | 0.06 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135174 ave 135174 max 135174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270348 ave 270348 max 270348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270348 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.625271466161, Press = 0.0905759279119766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13490.186 -13490.186 -13562.002 -13562.002 277.93434 277.93434 31938.148 31938.148 -1297.9556 -1297.9556 186000 -13494.004 -13494.004 -13564.049 -13564.049 271.08262 271.08262 31938.739 31938.739 -1715.0366 -1715.0366 Loop time of 130.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.179 hours/ns, 7.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.12 | 130.12 | 130.12 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083841 | 0.083841 | 0.083841 | 0.0 | 0.06 Other | | 0.01163 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135099 ave 135099 max 135099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270198 ave 270198 max 270198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270198 Ave neighs/atom = 135.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.629411594167, Press = 0.242579135036261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13494.004 -13494.004 -13564.049 -13564.049 271.08262 271.08262 31938.739 31938.739 -1715.0366 -1715.0366 187000 -13494.467 -13494.467 -13564.753 -13564.753 272.01388 272.01388 31916.545 31916.545 -146.70567 -146.70567 Loop time of 130.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.282 hours/ns, 7.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.49 | 130.49 | 130.49 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026288 | 0.026288 | 0.026288 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08513 | 0.08513 | 0.08513 | 0.0 | 0.07 Other | | 0.01179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135186 ave 135186 max 135186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270372 ave 270372 max 270372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270372 Ave neighs/atom = 135.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.635767581524, Press = 0.281811676503146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13494.467 -13494.467 -13564.753 -13564.753 272.01388 272.01388 31916.545 31916.545 -146.70567 -146.70567 188000 -13489.417 -13489.417 -13562.902 -13562.902 284.39239 284.39239 31877.975 31877.975 3160.6705 3160.6705 Loop time of 130.708 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.308 hours/ns, 7.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.59 | 130.59 | 130.59 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084317 | 0.084317 | 0.084317 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135243 ave 135243 max 135243 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270486 ave 270486 max 270486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270486 Ave neighs/atom = 135.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.635829551487, Press = 0.280008562226291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13489.417 -13489.417 -13562.902 -13562.902 284.39239 284.39239 31877.975 31877.975 3160.6705 3160.6705 189000 -13493.781 -13493.781 -13564.064 -13564.064 272.0043 272.0043 31874.205 31874.205 3429.2763 3429.2763 Loop time of 130.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.171 hours/ns, 7.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.09 | 130.09 | 130.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026373 | 0.026373 | 0.026373 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08489 | 0.08489 | 0.08489 | 0.0 | 0.07 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135276 ave 135276 max 135276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270552 ave 270552 max 270552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270552 Ave neighs/atom = 135.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.642204412832, Press = -0.134223244836112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13493.781 -13493.781 -13564.064 -13564.064 272.0043 272.0043 31874.205 31874.205 3429.2763 3429.2763 190000 -13491.748 -13491.748 -13563.778 -13563.778 278.76345 278.76345 31926.955 31926.955 -658.37969 -658.37969 Loop time of 129.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.072 hours/ns, 7.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.74 | 129.74 | 129.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026115 | 0.026115 | 0.026115 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084163 | 0.084163 | 0.084163 | 0.0 | 0.06 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4507 ave 4507 max 4507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135321 ave 135321 max 135321 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270642 ave 270642 max 270642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270642 Ave neighs/atom = 135.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.631262732372, Press = -0.0634859503110674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13491.748 -13491.748 -13563.778 -13563.778 278.76345 278.76345 31926.955 31926.955 -658.37969 -658.37969 191000 -13496.928 -13496.928 -13565.108 -13565.108 263.86077 263.86077 31936.531 31936.531 -1714.3971 -1714.3971 Loop time of 129.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.085 hours/ns, 7.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.78 | 129.78 | 129.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026242 | 0.026242 | 0.026242 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.084261 | 0.084261 | 0.084261 | 0.0 | 0.06 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135227 ave 135227 max 135227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270454 ave 270454 max 270454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270454 Ave neighs/atom = 135.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.619413311079, Press = 0.106915807260159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13496.928 -13496.928 -13565.108 -13565.108 263.86077 263.86077 31936.531 31936.531 -1714.3971 -1714.3971 192000 -13491.624 -13491.624 -13563.509 -13563.509 278.20277 278.20277 31924.329 31924.329 -294.77301 -294.77301 Loop time of 130.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.166 hours/ns, 7.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.07 | 130.07 | 130.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084441 | 0.084441 | 0.084441 | 0.0 | 0.06 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135224 ave 135224 max 135224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270448 ave 270448 max 270448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270448 Ave neighs/atom = 135.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.610743447861, Press = 0.172764089738522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13491.624 -13491.624 -13563.509 -13563.509 278.20277 278.20277 31924.329 31924.329 -294.77301 -294.77301 193000 -13496.102 -13496.102 -13565.534 -13565.534 268.71072 268.71072 31906.847 31906.847 511.18655 511.18655 Loop time of 129.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.015 hours/ns, 7.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.53 | 129.53 | 129.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08338 | 0.08338 | 0.08338 | 0.0 | 0.06 Other | | 0.01153 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135206 ave 135206 max 135206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270412 ave 270412 max 270412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270412 Ave neighs/atom = 135.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.595551177111, Press = 0.12878561823567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13496.102 -13496.102 -13565.534 -13565.534 268.71072 268.71072 31906.847 31906.847 511.18655 511.18655 194000 -13490.934 -13490.934 -13561.829 -13561.829 274.3711 274.3711 31912.003 31912.003 685.08867 685.08867 Loop time of 130.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.333 hours/ns, 7.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.68 | 130.68 | 130.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083989 | 0.083989 | 0.083989 | 0.0 | 0.06 Other | | 0.01156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135323 ave 135323 max 135323 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270646 ave 270646 max 270646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270646 Ave neighs/atom = 135.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.587218170624, Press = -0.026071400108695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13490.934 -13490.934 -13561.829 -13561.829 274.3711 274.3711 31912.003 31912.003 685.08867 685.08867 195000 -13494.513 -13494.513 -13564.431 -13564.431 270.58926 270.58926 31935.623 31935.623 -1507.3348 -1507.3348 Loop time of 131.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.443 hours/ns, 7.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.07 | 131.07 | 131.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026411 | 0.026411 | 0.026411 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084354 | 0.084354 | 0.084354 | 0.0 | 0.06 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135202 ave 135202 max 135202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270404 ave 270404 max 270404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270404 Ave neighs/atom = 135.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.580604061246, Press = -0.0972031530595408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13494.513 -13494.513 -13564.431 -13564.431 270.58926 270.58926 31935.623 31935.623 -1507.3348 -1507.3348 196000 -13491.141 -13491.141 -13562.558 -13562.558 276.39263 276.39263 31950.732 31950.732 -2298.0316 -2298.0316 Loop time of 129.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.051 hours/ns, 7.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.66 | 129.66 | 129.66 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084605 | 0.084605 | 0.084605 | 0.0 | 0.07 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135197 ave 135197 max 135197 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270394 ave 270394 max 270394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270394 Ave neighs/atom = 135.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.577111938914, Press = 0.00426946769078314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13491.141 -13491.141 -13562.558 -13562.558 276.39263 276.39263 31950.732 31950.732 -2298.0316 -2298.0316 197000 -13492.978 -13492.978 -13563.727 -13563.727 273.80601 273.80601 31952.264 31952.264 -2673.753 -2673.753 Loop time of 129.518 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.977 hours/ns, 7.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.4 | 129.4 | 129.4 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084299 | 0.084299 | 0.084299 | 0.0 | 0.07 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135148 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270296 ave 270296 max 270296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270296 Ave neighs/atom = 135.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.578459831125, Press = 0.357778470110382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13492.978 -13492.978 -13563.727 -13563.727 273.80601 273.80601 31952.264 31952.264 -2673.753 -2673.753 198000 -13489.02 -13489.02 -13561.782 -13561.782 281.59593 281.59593 31906.024 31906.024 1315.6487 1315.6487 Loop time of 130.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.212 hours/ns, 7.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.24 | 130.24 | 130.24 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084594 | 0.084594 | 0.084594 | 0.0 | 0.06 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135090 ave 135090 max 135090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270180 ave 270180 max 270180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270180 Ave neighs/atom = 135.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.578845971288, Press = 0.355086516762625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13489.02 -13489.02 -13561.782 -13561.782 281.59593 281.59593 31906.024 31906.024 1315.6487 1315.6487 199000 -13493.951 -13493.951 -13562.812 -13562.812 266.50073 266.50073 31895.967 31895.967 1902.6598 1902.6598 Loop time of 129.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.957 hours/ns, 7.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.32 | 129.32 | 129.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084097 | 0.084097 | 0.084097 | 0.0 | 0.06 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135193 ave 135193 max 135193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270386 ave 270386 max 270386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270386 Ave neighs/atom = 135.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.587872607677, Press = 0.134454445368845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13493.951 -13493.951 -13562.812 -13562.812 266.50073 266.50073 31895.967 31895.967 1902.6598 1902.6598 200000 -13490.599 -13490.599 -13561.786 -13561.786 275.50077 275.50077 31905.636 31905.636 1259.3593 1259.3593 Loop time of 129.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.049 hours/ns, 7.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.65 | 129.65 | 129.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026087 | 0.026087 | 0.026087 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084272 | 0.084272 | 0.084272 | 0.0 | 0.06 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135278 ave 135278 max 135278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270556 ave 270556 max 270556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270556 Ave neighs/atom = 135.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.594892755256, Press = 0.0348970573622275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13490.599 -13490.599 -13561.786 -13561.786 275.50077 275.50077 31905.636 31905.636 1259.3593 1259.3593 201000 -13495.128 -13495.128 -13563.021 -13563.021 262.75067 262.75067 31908.381 31908.381 727.4613 727.4613 Loop time of 129.929 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.091 hours/ns, 7.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.81 | 129.81 | 129.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084386 | 0.084386 | 0.084386 | 0.0 | 0.06 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135190 ave 135190 max 135190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270380 ave 270380 max 270380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270380 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.597380789973, Press = -0.104883116048513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -13495.128 -13495.128 -13563.021 -13563.021 262.75067 262.75067 31908.381 31908.381 727.4613 727.4613 202000 -13490.759 -13490.759 -13560.111 -13560.111 268.40099 268.40099 31967.799 31967.799 -3457.0687 -3457.0687 Loop time of 130.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.158 hours/ns, 7.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.05 | 130.05 | 130.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084664 | 0.084664 | 0.084664 | 0.0 | 0.07 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135206 ave 135206 max 135206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270412 ave 270412 max 270412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270412 Ave neighs/atom = 135.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.595030408155, Press = -0.267990344363625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -13490.759 -13490.759 -13560.111 -13560.111 268.40099 268.40099 31967.799 31967.799 -3457.0687 -3457.0687 203000 -13494.913 -13494.913 -13565.375 -13565.375 272.69709 272.69709 31950.041 31950.041 -2566.4975 -2566.4975 Loop time of 131.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.391 hours/ns, 7.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.88 | 130.88 | 130.88 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086599 | 0.086599 | 0.086599 | 0.0 | 0.07 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135034 ave 135034 max 135034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270068 ave 270068 max 270068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270068 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.583429848952, Press = 0.165814102013578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -13494.913 -13494.913 -13565.375 -13565.375 272.69709 272.69709 31950.041 31950.041 -2566.4975 -2566.4975 204000 -13492.881 -13492.881 -13562.529 -13562.529 269.54455 269.54455 31922.832 31922.832 -163.61722 -163.61722 Loop time of 130.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.245 hours/ns, 7.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.36 | 130.36 | 130.36 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.084334 | 0.084334 | 0.084334 | 0.0 | 0.06 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135190 ave 135190 max 135190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270380 ave 270380 max 270380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270380 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.574191342588, Press = 0.266643548793816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -13492.881 -13492.881 -13562.529 -13562.529 269.54455 269.54455 31922.832 31922.832 -163.61722 -163.61722 205000 -13492.9 -13492.9 -13562.067 -13562.067 267.68323 267.68323 31909.435 31909.435 969.84073 969.84073 Loop time of 129.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.075 hours/ns, 7.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.75 | 129.75 | 129.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026164 | 0.026164 | 0.026164 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08413 | 0.08413 | 0.08413 | 0.0 | 0.06 Other | | 0.01176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135158 ave 135158 max 135158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270316 ave 270316 max 270316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270316 Ave neighs/atom = 135.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.559045754645, Press = 0.233462055563765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -13492.9 -13492.9 -13562.067 -13562.067 267.68323 267.68323 31909.435 31909.435 969.84073 969.84073 206000 -13495.547 -13495.547 -13565.435 -13565.435 270.47392 270.47392 31907.542 31907.542 647.47415 647.47415 Loop time of 130.647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.291 hours/ns, 7.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.53 | 130.53 | 130.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.08429 | 0.08429 | 0.08429 | 0.0 | 0.06 Other | | 0.01163 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135224 ave 135224 max 135224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270448 ave 270448 max 270448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270448 Ave neighs/atom = 135.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.553459759628, Press = 0.048019389256653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -13495.547 -13495.547 -13565.435 -13565.435 270.47392 270.47392 31907.542 31907.542 647.47415 647.47415 207000 -13491.225 -13491.225 -13562.901 -13562.901 277.3957 277.3957 31918.598 31918.598 134.01069 134.01069 Loop time of 131.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.434 hours/ns, 7.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.04 | 131.04 | 131.04 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085016 | 0.085016 | 0.085016 | 0.0 | 0.06 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135263 ave 135263 max 135263 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270526 ave 270526 max 270526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270526 Ave neighs/atom = 135.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.545828515263, Press = 0.0256599010812398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -13491.225 -13491.225 -13562.901 -13562.901 277.3957 277.3957 31918.598 31918.598 134.01069 134.01069 208000 -13491.848 -13491.848 -13562.6 -13562.6 273.81579 273.81579 31932.987 31932.987 -983.18031 -983.18031 Loop time of 129.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.027 hours/ns, 7.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.57 | 129.57 | 129.57 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084081 | 0.084081 | 0.084081 | 0.0 | 0.06 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135246 ave 135246 max 135246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270492 ave 270492 max 270492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270492 Ave neighs/atom = 135.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.537005314228, Press = 0.0355364866680264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -13491.848 -13491.848 -13562.6 -13562.6 273.81579 273.81579 31932.987 31932.987 -983.18031 -983.18031 209000 -13496.164 -13496.164 -13566.14 -13566.14 270.81401 270.81401 31936.28 31936.28 -1635.0469 -1635.0469 Loop time of 130.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.362 hours/ns, 7.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.78 | 130.78 | 130.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084543 | 0.084543 | 0.084543 | 0.0 | 0.06 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135143 ave 135143 max 135143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270286 ave 270286 max 270286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270286 Ave neighs/atom = 135.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.524071412201, Press = 0.19445762980459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -13496.164 -13496.164 -13566.14 -13566.14 270.81401 270.81401 31936.28 31936.28 -1635.0469 -1635.0469 210000 -13494.322 -13494.322 -13563.394 -13563.394 267.31525 267.31525 31897.496 31897.496 1607.87 1607.87 Loop time of 130.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.164 hours/ns, 7.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.07 | 130.07 | 130.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025756 | 0.025756 | 0.025756 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083878 | 0.083878 | 0.083878 | 0.0 | 0.06 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135252 ave 135252 max 135252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270504 ave 270504 max 270504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270504 Ave neighs/atom = 135.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.519742377053, Press = 0.272603879190528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -13494.322 -13494.322 -13563.394 -13563.394 267.31525 267.31525 31897.496 31897.496 1607.87 1607.87 211000 -13487.62 -13487.62 -13561.164 -13561.164 284.62298 284.62298 31877.411 31877.411 3516.2106 3516.2106 Loop time of 129.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.913 hours/ns, 7.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.16 | 129.16 | 129.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025847 | 0.025847 | 0.025847 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.084374 | 0.084374 | 0.084374 | 0.0 | 0.07 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135231 ave 135231 max 135231 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270462 ave 270462 max 270462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270462 Ave neighs/atom = 135.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.523701367675, Press = 0.0595113612807169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -13487.62 -13487.62 -13561.164 -13561.164 284.62298 284.62298 31877.411 31877.411 3516.2106 3516.2106 212000 -13494.302 -13494.302 -13562.757 -13562.757 264.92971 264.92971 31906.621 31906.621 945.83051 945.83051 Loop time of 130.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.309 hours/ns, 7.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.59 | 130.59 | 130.59 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084191 | 0.084191 | 0.084191 | 0.0 | 0.06 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135268 ave 135268 max 135268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270536 ave 270536 max 270536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270536 Ave neighs/atom = 135.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.529643615741, Press = -0.14437921024388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -13494.302 -13494.302 -13562.757 -13562.757 264.92971 264.92971 31906.621 31906.621 945.83051 945.83051 213000 -13492.739 -13492.739 -13562.743 -13562.743 270.9196 270.9196 31926.667 31926.667 -584.02951 -584.02951 Loop time of 129.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.055 hours/ns, 7.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.68 | 129.68 | 129.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083885 | 0.083885 | 0.083885 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135255 ave 135255 max 135255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270510 ave 270510 max 270510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270510 Ave neighs/atom = 135.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.529557633523, Press = 0.0014996040904715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -13492.739 -13492.739 -13562.743 -13562.743 270.9196 270.9196 31926.667 31926.667 -584.02951 -584.02951 214000 -13495.286 -13495.286 -13564.097 -13564.097 266.30614 266.30614 31924.995 31924.995 -606.13177 -606.13177 Loop time of 130.276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.188 hours/ns, 7.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.15 | 130.15 | 130.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025826 | 0.025826 | 0.025826 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.084639 | 0.084639 | 0.084639 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135189 ave 135189 max 135189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270378 ave 270378 max 270378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270378 Ave neighs/atom = 135.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.527043421703, Press = 0.113227117732455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -13495.286 -13495.286 -13564.097 -13564.097 266.30614 266.30614 31924.995 31924.995 -606.13177 -606.13177 215000 -13492.975 -13492.975 -13564.202 -13564.202 275.65337 275.65337 31918.952 31918.952 -230.84277 -230.84277 Loop time of 130.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.176 hours/ns, 7.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.11 | 130.11 | 130.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.084926 | 0.084926 | 0.084926 | 0.0 | 0.07 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135247 ave 135247 max 135247 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270494 ave 270494 max 270494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270494 Ave neighs/atom = 135.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.525449289059, Press = 0.128022217149163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -13492.975 -13492.975 -13564.202 -13564.202 275.65337 275.65337 31918.952 31918.952 -230.84277 -230.84277 216000 -13492.129 -13492.129 -13564.057 -13564.057 278.36717 278.36717 31898.913 31898.913 1363.9804 1363.9804 Loop time of 129.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.980 hours/ns, 7.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.4 | 129.4 | 129.4 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 0.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.084265 | 0.084265 | 0.084265 | 0.0 | 0.07 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135205 ave 135205 max 135205 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270410 ave 270410 max 270410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270410 Ave neighs/atom = 135.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.523235300222, Press = 0.149192925801709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -13492.129 -13492.129 -13564.057 -13564.057 278.36717 278.36717 31898.913 31898.913 1363.9804 1363.9804 217000 -13495.296 -13495.296 -13566.31 -13566.31 274.83202 274.83202 31880.416 31880.416 2592.7777 2592.7777 Loop time of 130.901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.361 hours/ns, 7.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.78 | 130.78 | 130.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026226 | 0.026226 | 0.026226 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085398 | 0.085398 | 0.085398 | 0.0 | 0.07 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.516819951294, Press = -0.0301163902694254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -13495.296 -13495.296 -13566.31 -13566.31 274.83202 274.83202 31880.416 31880.416 2592.7777 2592.7777 218000 -13490.366 -13490.366 -13563.977 -13563.977 284.8833 284.8833 31922.283 31922.283 -138.34435 -138.34435 Loop time of 130.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.149 hours/ns, 7.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.01 | 130.01 | 130.01 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025863 | 0.025863 | 0.025863 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085784 | 0.085784 | 0.085784 | 0.0 | 0.07 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135329 ave 135329 max 135329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270658 ave 270658 max 270658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270658 Ave neighs/atom = 135.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.50732121673, Press = -0.140681377612385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -13490.366 -13490.366 -13563.977 -13563.977 284.8833 284.8833 31922.283 31922.283 -138.34435 -138.34435 219000 -13492.617 -13492.617 -13564.143 -13564.143 276.81193 276.81193 31936.118 31936.118 -1379.2641 -1379.2641 Loop time of 130.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.136 hours/ns, 7.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.97 | 129.97 | 129.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026009 | 0.026009 | 0.026009 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084594 | 0.084594 | 0.084594 | 0.0 | 0.07 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.508377214396, Press = -0.0230905893671761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -13492.617 -13492.617 -13564.143 -13564.143 276.81193 276.81193 31936.118 31936.118 -1379.2641 -1379.2641 220000 -13492.089 -13492.089 -13560.202 -13560.202 263.60322 263.60322 31931.04 31931.04 -736.75531 -736.75531 Loop time of 130.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.263 hours/ns, 7.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.42 | 130.42 | 130.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026181 | 0.026181 | 0.026181 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.084684 | 0.084684 | 0.084684 | 0.0 | 0.06 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135183 ave 135183 max 135183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270366 ave 270366 max 270366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270366 Ave neighs/atom = 135.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.519204394105, Press = 0.0843135731875242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -13492.089 -13492.089 -13560.202 -13560.202 263.60322 263.60322 31931.04 31931.04 -736.75531 -736.75531 221000 -13493.018 -13493.018 -13562.298 -13562.298 268.12187 268.12187 31913.518 31913.518 604.6414 604.6414 Loop time of 130.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.312 hours/ns, 7.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.6 | 130.6 | 130.6 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084482 | 0.084482 | 0.084482 | 0.0 | 0.06 Other | | 0.01194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135147 ave 135147 max 135147 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270294 ave 270294 max 270294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270294 Ave neighs/atom = 135.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.522745464651, Press = 0.127268474217945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -13493.018 -13493.018 -13562.298 -13562.298 268.12187 268.12187 31913.518 31913.518 604.6414 604.6414 222000 -13493.438 -13493.438 -13565.422 -13565.422 278.5878 278.5878 31915.738 31915.738 9.4093265 9.4093265 Loop time of 129.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.060 hours/ns, 7.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.69 | 129.69 | 129.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026246 | 0.026246 | 0.026246 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084482 | 0.084482 | 0.084482 | 0.0 | 0.07 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135217 ave 135217 max 135217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270434 ave 270434 max 270434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270434 Ave neighs/atom = 135.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.532012159447, Press = 0.0354585449838007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -13493.438 -13493.438 -13565.422 -13565.422 278.5878 278.5878 31915.738 31915.738 9.4093265 9.4093265 223000 -13491.593 -13491.593 -13562.415 -13562.415 274.08643 274.08643 31919.049 31919.049 42.044643 42.044643 Loop time of 130.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.279 hours/ns, 7.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.48 | 130.48 | 130.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026222 | 0.026222 | 0.026222 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084938 | 0.084938 | 0.084938 | 0.0 | 0.07 Other | | 0.01191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135307 ave 135307 max 135307 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270614 ave 270614 max 270614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270614 Ave neighs/atom = 135.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.528057014189, Press = 0.0589735576560739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -13491.593 -13491.593 -13562.415 -13562.415 274.08643 274.08643 31919.049 31919.049 42.044643 42.044643 224000 -13494.363 -13494.363 -13565.693 -13565.693 276.05119 276.05119 31911.351 31911.351 217.10932 217.10932 Loop time of 130.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.203 hours/ns, 7.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.21 | 130.21 | 130.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084674 | 0.084674 | 0.084674 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135216 ave 135216 max 135216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270432 ave 270432 max 270432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270432 Ave neighs/atom = 135.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.515067554956, Press = -0.0552525906007835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -13494.363 -13494.363 -13565.693 -13565.693 276.05119 276.05119 31911.351 31911.351 217.10932 217.10932 225000 -13494.328 -13494.328 -13564.416 -13564.416 271.24705 271.24705 31948.43 31948.43 -2315.4075 -2315.4075 Loop time of 130.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.128 hours/ns, 7.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.94 | 129.94 | 129.94 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026282 | 0.026282 | 0.026282 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084283 | 0.084283 | 0.084283 | 0.0 | 0.06 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135296 ave 135296 max 135296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270592 ave 270592 max 270592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270592 Ave neighs/atom = 135.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.509340025018, Press = -0.157301242513993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -13494.328 -13494.328 -13564.416 -13564.416 271.24705 271.24705 31948.43 31948.43 -2315.4075 -2315.4075 226000 -13492.518 -13492.518 -13562.526 -13562.526 270.93931 270.93931 31955.109 31955.109 -2853.2723 -2853.2723 Loop time of 130.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.276 hours/ns, 7.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.47 | 130.47 | 130.47 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.084594 | 0.084594 | 0.084594 | 0.0 | 0.06 Other | | 0.01176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135179 ave 135179 max 135179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270358 ave 270358 max 270358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270358 Ave neighs/atom = 135.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.505768317908, Press = 0.148618943485952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -13492.518 -13492.518 -13562.526 -13562.526 270.93931 270.93931 31955.109 31955.109 -2853.2723 -2853.2723 227000 -13494.838 -13494.838 -13565.211 -13565.211 272.35023 272.35023 31917.757 31917.757 -139.75849 -139.75849 Loop time of 131.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.398 hours/ns, 7.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.91 | 130.91 | 130.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.086199 | 0.086199 | 0.086199 | 0.0 | 0.07 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135148 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270296 ave 270296 max 270296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270296 Ave neighs/atom = 135.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.503351028467, Press = 0.201612222288877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -13494.838 -13494.838 -13565.211 -13565.211 272.35023 272.35023 31917.757 31917.757 -139.75849 -139.75849 228000 -13489.411 -13489.411 -13561.017 -13561.017 277.12249 277.12249 31906.367 31906.367 1301.7243 1301.7243 Loop time of 131.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.479 hours/ns, 7.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.2 | 131.2 | 131.2 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026009 | 0.026009 | 0.026009 | 0.0 | 0.02 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.084883 | 0.084883 | 0.084883 | 0.0 | 0.06 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135258 ave 135258 max 135258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270516 ave 270516 max 270516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270516 Ave neighs/atom = 135.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.509733028655, Press = 0.10718773598977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -13489.411 -13489.411 -13561.017 -13561.017 277.12249 277.12249 31906.367 31906.367 1301.7243 1301.7243 229000 -13491.851 -13491.851 -13563.019 -13563.019 275.42528 275.42528 31910.831 31910.831 684.86593 684.86593 Loop time of 130.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.339 hours/ns, 7.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.7 | 130.7 | 130.7 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.084964 | 0.084964 | 0.084964 | 0.0 | 0.06 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135195 ave 135195 max 135195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270390 ave 270390 max 270390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270390 Ave neighs/atom = 135.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.510995186234, Press = -0.0283464740400176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -13491.851 -13491.851 -13563.019 -13563.019 275.42528 275.42528 31910.831 31910.831 684.86593 684.86593 230000 -13493.622 -13493.622 -13563.1 -13563.1 268.88748 268.88748 31918.819 31918.819 78.855673 78.855673 Loop time of 130.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.263 hours/ns, 7.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.42 | 130.42 | 130.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.085032 | 0.085032 | 0.085032 | 0.0 | 0.07 Other | | 0.01188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135218 ave 135218 max 135218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270436 ave 270436 max 270436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270436 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.512149251857, Press = 0.0233129329626202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -13493.622 -13493.622 -13563.1 -13563.1 268.88748 268.88748 31918.819 31918.819 78.855673 78.855673 231000 -13492.119 -13492.119 -13563.823 -13563.823 277.50545 277.50545 31936.15 31936.15 -1372.0049 -1372.0049 Loop time of 131.253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.459 hours/ns, 7.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.13 | 131.13 | 131.13 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085458 | 0.085458 | 0.085458 | 0.0 | 0.07 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135222 ave 135222 max 135222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270444 ave 270444 max 270444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270444 Ave neighs/atom = 135.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.506104219739, Press = -0.0596803384717443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -13492.119 -13492.119 -13563.823 -13563.823 277.50545 277.50545 31936.15 31936.15 -1372.0049 -1372.0049 232000 -13495.573 -13495.573 -13564.657 -13564.657 267.36142 267.36142 31939.065 31939.065 -1653.4908 -1653.4908 Loop time of 131.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.437 hours/ns, 7.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.05 | 131.05 | 131.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026287 | 0.026287 | 0.026287 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.085148 | 0.085148 | 0.085148 | 0.0 | 0.06 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135248 ave 135248 max 135248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270496 ave 270496 max 270496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270496 Ave neighs/atom = 135.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.501320472212, Press = 0.0906085656436107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -13495.573 -13495.573 -13564.657 -13564.657 267.36142 267.36142 31939.065 31939.065 -1653.4908 -1653.4908 233000 -13491.086 -13491.086 -13563.15 -13563.15 278.89463 278.89463 31924.121 31924.121 -475.87025 -475.87025 Loop time of 129.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.044 hours/ns, 7.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.64 | 129.64 | 129.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084275 | 0.084275 | 0.084275 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135217 ave 135217 max 135217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270434 ave 270434 max 270434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270434 Ave neighs/atom = 135.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.489290689277, Press = 0.202116903075667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -13491.086 -13491.086 -13563.15 -13563.15 278.89463 278.89463 31924.121 31924.121 -475.87025 -475.87025 234000 -13493.364 -13493.364 -13563.602 -13563.602 271.82922 271.82922 31897.209 31897.209 1540.5881 1540.5881 Loop time of 130.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.266 hours/ns, 7.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.44 | 130.44 | 130.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02601 | 0.02601 | 0.02601 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084361 | 0.084361 | 0.084361 | 0.0 | 0.06 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135218 ave 135218 max 135218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270436 ave 270436 max 270436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270436 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.48814697047, Press = 0.2106124416218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -13493.364 -13493.364 -13563.602 -13563.602 271.82922 271.82922 31897.209 31897.209 1540.5881 1540.5881 235000 -13491.208 -13491.208 -13562.143 -13562.143 274.52881 274.52881 31888.902 31888.902 2472.5252 2472.5252 Loop time of 130.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.158 hours/ns, 7.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.05 | 130.05 | 130.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084549 | 0.084549 | 0.084549 | 0.0 | 0.06 Other | | 0.01176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135258 ave 135258 max 135258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270516 ave 270516 max 270516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270516 Ave neighs/atom = 135.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.486238496095, Press = 0.0644094155854544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -13491.208 -13491.208 -13562.143 -13562.143 274.52881 274.52881 31888.902 31888.902 2472.5252 2472.5252 236000 -13494.027 -13494.027 -13564.444 -13564.444 272.52325 272.52325 31903.93 31903.93 966.94485 966.94485 Loop time of 129.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.018 hours/ns, 7.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.54 | 129.54 | 129.54 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026604 | 0.026604 | 0.026604 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084079 | 0.084079 | 0.084079 | 0.0 | 0.06 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4509 ave 4509 max 4509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135230 ave 135230 max 135230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270460 ave 270460 max 270460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270460 Ave neighs/atom = 135.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.488189516657, Press = -0.075331660126188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -13494.027 -13494.027 -13564.444 -13564.444 272.52325 272.52325 31903.93 31903.93 966.94485 966.94485 237000 -13490.381 -13490.381 -13562.809 -13562.809 280.3035 280.3035 31925.448 31925.448 -216.96316 -216.96316 Loop time of 130.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.170 hours/ns, 7.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.09 | 130.09 | 130.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025876 | 0.025876 | 0.025876 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08445 | 0.08445 | 0.08445 | 0.0 | 0.06 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135293 ave 135293 max 135293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270586 ave 270586 max 270586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270586 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.494694233687, Press = 0.00530850668328503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -13490.381 -13490.381 -13562.809 -13562.809 280.3035 280.3035 31925.448 31925.448 -216.96316 -216.96316 238000 -13493.436 -13493.436 -13564.441 -13564.441 274.79881 274.79881 31918.898 31918.898 -187.52727 -187.52727 Loop time of 130.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.189 hours/ns, 7.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.16 | 130.16 | 130.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083162 | 0.083162 | 0.083162 | 0.0 | 0.06 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135218 ave 135218 max 135218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270436 ave 270436 max 270436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270436 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.501320096482, Press = 0.0456325614873868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -13493.436 -13493.436 -13564.441 -13564.441 274.79881 274.79881 31918.898 31918.898 -187.52727 -187.52727 239000 -13491.135 -13491.135 -13562.878 -13562.878 277.65564 277.65564 31928.227 31928.227 -677.62581 -677.62581 Loop time of 130.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.161 hours/ns, 7.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.06 | 130.06 | 130.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025929 | 0.025929 | 0.025929 | 0.0 | 0.02 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.083632 | 0.083632 | 0.083632 | 0.0 | 0.06 Other | | 0.01156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135209 ave 135209 max 135209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270418 ave 270418 max 270418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270418 Ave neighs/atom = 135.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.506677488408, Press = -0.0328699915820815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -13491.135 -13491.135 -13562.878 -13562.878 277.65564 277.65564 31928.227 31928.227 -677.62581 -677.62581 240000 -13492.349 -13492.349 -13563.114 -13563.114 273.86467 273.86467 31934.114 31934.114 -1128.0814 -1128.0814 Loop time of 129.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.101 hours/ns, 7.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.84 | 129.84 | 129.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 0.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.084659 | 0.084659 | 0.084659 | 0.0 | 0.07 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135158 ave 135158 max 135158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270316 ave 270316 max 270316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270316 Ave neighs/atom = 135.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.499904583073, Press = -0.0471058517476975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -13492.349 -13492.349 -13563.114 -13563.114 273.86467 273.86467 31934.114 31934.114 -1128.0814 -1128.0814 241000 -13496.874 -13496.874 -13564.761 -13564.761 262.72899 262.72899 31946.767 31946.767 -2412.9442 -2412.9442 Loop time of 130.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.266 hours/ns, 7.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.44 | 130.44 | 130.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08545 | 0.08545 | 0.08545 | 0.0 | 0.07 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4403 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135210 ave 135210 max 135210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270420 ave 270420 max 270420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270420 Ave neighs/atom = 135.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.490319973865, Press = 0.0554759849507046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -13496.874 -13496.874 -13564.761 -13564.761 262.72899 262.72899 31946.767 31946.767 -2412.9442 -2412.9442 242000 -13491.333 -13491.333 -13563.884 -13563.884 280.77999 280.77999 31934.359 31934.359 -1209.2199 -1209.2199 Loop time of 130.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.191 hours/ns, 7.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.17 | 130.17 | 130.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08466 | 0.08466 | 0.08466 | 0.0 | 0.06 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135177 ave 135177 max 135177 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270354 ave 270354 max 270354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270354 Ave neighs/atom = 135.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.483065263967, Press = 0.177980609396327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -13491.333 -13491.333 -13563.884 -13563.884 280.77999 280.77999 31934.359 31934.359 -1209.2199 -1209.2199 243000 -13494.827 -13494.827 -13565.052 -13565.052 271.7809 271.7809 31894.479 31894.479 1648.3566 1648.3566 Loop time of 130.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.272 hours/ns, 7.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.46 | 130.46 | 130.46 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026458 | 0.026458 | 0.026458 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.085207 | 0.085207 | 0.085207 | 0.0 | 0.07 Other | | 0.01193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135150 ave 135150 max 135150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270300 ave 270300 max 270300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270300 Ave neighs/atom = 135.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.476596920854, Press = 0.24341217692884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -13494.827 -13494.827 -13565.052 -13565.052 271.7809 271.7809 31894.479 31894.479 1648.3566 1648.3566 244000 -13490.697 -13490.697 -13562.521 -13562.521 277.96658 277.96658 31871.46 31871.46 3766.3081 3766.3081 Loop time of 130.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.340 hours/ns, 7.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.7 | 130.7 | 130.7 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026251 | 0.026251 | 0.026251 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084855 | 0.084855 | 0.084855 | 0.0 | 0.06 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135299 ave 135299 max 135299 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270598 ave 270598 max 270598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270598 Ave neighs/atom = 135.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.479465820673, Press = 0.0878663093012083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -13490.697 -13490.697 -13562.521 -13562.521 277.96658 277.96658 31871.46 31871.46 3766.3081 3766.3081 245000 -13494.311 -13494.311 -13562.249 -13562.249 262.92413 262.92413 31895.443 31895.443 1779.3141 1779.3141 Loop time of 129.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.031 hours/ns, 7.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.59 | 129.59 | 129.59 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084893 | 0.084893 | 0.084893 | 0.0 | 0.07 Other | | 0.01207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135294 ave 135294 max 135294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270588 ave 270588 max 270588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270588 Ave neighs/atom = 135.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.476606765822, Press = -0.0331820151527605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -13494.311 -13494.311 -13562.249 -13562.249 262.92413 262.92413 31895.443 31895.443 1779.3141 1779.3141 246000 -13488.722 -13488.722 -13560.674 -13560.674 278.46483 278.46483 31920.633 31920.633 271.353 271.353 Loop time of 129.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.044 hours/ns, 7.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.63 | 129.63 | 129.63 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084739 | 0.084739 | 0.084739 | 0.0 | 0.07 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135236 ave 135236 max 135236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270472 ave 270472 max 270472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270472 Ave neighs/atom = 135.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.482135145904, Press = -0.0334439746137634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -13488.722 -13488.722 -13560.674 -13560.674 278.46483 278.46483 31920.633 31920.633 271.353 271.353 247000 -13492.475 -13492.475 -13563.215 -13563.215 273.77319 273.77319 31919.873 31919.873 47.648192 47.648192 Loop time of 131.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.396 hours/ns, 7.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.9 | 130.9 | 130.9 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085097 | 0.085097 | 0.085097 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135112 ave 135112 max 135112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270224 ave 270224 max 270224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270224 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.485766415963, Press = -0.0740694065342636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -13492.475 -13492.475 -13563.215 -13563.215 273.77319 273.77319 31919.873 31919.873 47.648192 47.648192 248000 -13494.098 -13494.098 -13562.656 -13562.656 265.32355 265.32355 31939.849 31939.849 -1581.2961 -1581.2961 Loop time of 130.131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.147 hours/ns, 7.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.01 | 130.01 | 130.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086274 | 0.086274 | 0.086274 | 0.0 | 0.07 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135167 ave 135167 max 135167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270334 ave 270334 max 270334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270334 Ave neighs/atom = 135.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.487644612188, Press = -0.0656743301454117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -13494.098 -13494.098 -13562.656 -13562.656 265.32355 265.32355 31939.849 31939.849 -1581.2961 -1581.2961 249000 -13489.544 -13489.544 -13560.732 -13560.732 275.50533 275.50533 31970.159 31970.159 -3579.7655 -3579.7655 Loop time of 130.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.122 hours/ns, 7.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.92 | 129.92 | 129.92 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084953 | 0.084953 | 0.084953 | 0.0 | 0.07 Other | | 0.01188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135126 ave 135126 max 135126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270252 ave 270252 max 270252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270252 Ave neighs/atom = 135.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.49434991327, Press = 0.159531066811433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -13489.544 -13489.544 -13560.732 -13560.732 275.50533 275.50533 31970.159 31970.159 -3579.7655 -3579.7655 250000 -13493.233 -13493.233 -13562.754 -13562.754 269.05721 269.05721 31912.373 31912.373 541.0137 541.0137 Loop time of 129.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.037 hours/ns, 7.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.61 | 129.61 | 129.61 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084167 | 0.084167 | 0.084167 | 0.0 | 0.06 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135006 ave 135006 max 135006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270012 ave 270012 max 270012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270012 Ave neighs/atom = 135.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.496004270395, Press = 0.251969435180873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -13493.233 -13493.233 -13562.754 -13562.754 269.05721 269.05721 31912.373 31912.373 541.0137 541.0137 251000 -13490.221 -13490.221 -13563.314 -13563.314 282.88004 282.88004 31901.861 31901.861 1377.6171 1377.6171 Loop time of 130.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.216 hours/ns, 7.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.26 | 130.26 | 130.26 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085123 | 0.085123 | 0.085123 | 0.0 | 0.07 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135208 ave 135208 max 135208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270416 ave 270416 max 270416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270416 Ave neighs/atom = 135.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.507312053814, Press = 0.0472144135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -13490.221 -13490.221 -13563.314 -13563.314 282.88004 282.88004 31901.861 31901.861 1377.6171 1377.6171 252000 -13491.132 -13491.132 -13563.835 -13563.835 281.3669 281.3669 31911.049 31911.049 712.79389 712.79389 Loop time of 130.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.356 hours/ns, 7.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.76 | 130.76 | 130.76 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 0.02 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.08466 | 0.08466 | 0.08466 | 0.0 | 0.06 Other | | 0.01205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135227 ave 135227 max 135227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270454 ave 270454 max 270454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270454 Ave neighs/atom = 135.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.504758746783, Press = -0.0395569842333817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -13491.132 -13491.132 -13563.835 -13563.835 281.3669 281.3669 31911.049 31911.049 712.79389 712.79389 253000 -13495.819 -13495.819 -13564.643 -13564.643 266.3594 266.3594 31917.955 31917.955 -68.726475 -68.726475 Loop time of 129.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.013 hours/ns, 7.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.52 | 129.52 | 129.52 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.08473 | 0.08473 | 0.08473 | 0.0 | 0.07 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135214 ave 135214 max 135214 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270428 ave 270428 max 270428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270428 Ave neighs/atom = 135.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.494580196091, Press = -0.0743020125248946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -13495.819 -13495.819 -13564.643 -13564.643 266.3594 266.3594 31917.955 31917.955 -68.726475 -68.726475 254000 -13492.843 -13492.843 -13561.87 -13561.87 267.14065 267.14065 31952.151 31952.151 -2259.982 -2259.982 Loop time of 129.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.915 hours/ns, 7.734 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.17 | 129.17 | 129.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02578 | 0.02578 | 0.02578 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084459 | 0.084459 | 0.084459 | 0.0 | 0.07 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135220 ave 135220 max 135220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270440 ave 270440 max 270440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270440 Ave neighs/atom = 135.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.487202662953, Press = -0.0136900443897836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -13492.843 -13492.843 -13561.87 -13561.87 267.14065 267.14065 31952.151 31952.151 -2259.982 -2259.982 255000 -13491.362 -13491.362 -13563.191 -13563.191 277.9853 277.9853 31945.248 31945.248 -1980.8408 -1980.8408 Loop time of 131.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.398 hours/ns, 7.632 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.91 | 130.91 | 130.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025966 | 0.025966 | 0.025966 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085202 | 0.085202 | 0.085202 | 0.0 | 0.07 Other | | 0.01179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135105 ave 135105 max 135105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270210 ave 270210 max 270210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270210 Ave neighs/atom = 135.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.477590366762, Press = 0.296000114730939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -13491.362 -13491.362 -13563.191 -13563.191 277.9853 277.9853 31945.248 31945.248 -1980.8408 -1980.8408 256000 -13493.455 -13493.455 -13563.739 -13563.739 272.00612 272.00612 31895.205 31895.205 1751.8053 1751.8053 Loop time of 130.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.372 hours/ns, 7.637 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.82 | 130.82 | 130.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026094 | 0.026094 | 0.026094 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085026 | 0.085026 | 0.085026 | 0.0 | 0.06 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135140 ave 135140 max 135140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270280 ave 270280 max 270280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270280 Ave neighs/atom = 135.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.479455071401, Press = 0.198890865770632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -13493.455 -13493.455 -13563.739 -13563.739 272.00612 272.00612 31895.205 31895.205 1751.8053 1751.8053 257000 -13489.788 -13489.788 -13561.682 -13561.682 278.23451 278.23451 31906.485 31906.485 1265.1339 1265.1339 Loop time of 130.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.349 hours/ns, 7.642 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.73 | 130.73 | 130.73 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026489 | 0.026489 | 0.026489 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084938 | 0.084938 | 0.084938 | 0.0 | 0.06 Other | | 0.01177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135264 ave 135264 max 135264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270528 ave 270528 max 270528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270528 Ave neighs/atom = 135.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.487202087687, Press = 0.0130598047460443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -13489.788 -13489.788 -13561.682 -13561.682 278.23451 278.23451 31906.485 31906.485 1265.1339 1265.1339 258000 -13491.68 -13491.68 -13563.476 -13563.476 277.8605 277.8605 31911.762 31911.762 613.11575 613.11575 Loop time of 129.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.951 hours/ns, 7.727 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.3 | 129.3 | 129.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084797 | 0.084797 | 0.084797 | 0.0 | 0.07 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135195 ave 135195 max 135195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270390 ave 270390 max 270390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270390 Ave neighs/atom = 135.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.486630017494, Press = -0.0173116896103406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -13491.68 -13491.68 -13563.476 -13563.476 277.8605 277.8605 31911.762 31911.762 613.11575 613.11575 259000 -13495.4 -13495.4 -13564.035 -13564.035 265.62674 265.62674 31916.511 31916.511 -47.31708 -47.31708 Loop time of 130.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.208 hours/ns, 7.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.23 | 130.23 | 130.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08423 | 0.08423 | 0.08423 | 0.0 | 0.06 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135230 ave 135230 max 135230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270460 ave 270460 max 270460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270460 Ave neighs/atom = 135.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.483904712222, Press = -0.00298635682927216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -13495.4 -13495.4 -13564.035 -13564.035 265.62674 265.62674 31916.511 31916.511 -47.31708 -47.31708 260000 -13491.415 -13491.415 -13562.574 -13562.574 275.39504 275.39504 31940.815 31940.815 -1471.6196 -1471.6196 Loop time of 130.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.243 hours/ns, 7.664 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.35 | 130.35 | 130.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084576 | 0.084576 | 0.084576 | 0.0 | 0.06 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135250 ave 135250 max 135250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270500 ave 270500 max 270500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270500 Ave neighs/atom = 135.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.471842172812, Press = -0.0721705163080423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -13491.415 -13491.415 -13562.574 -13562.574 275.39504 275.39504 31940.815 31940.815 -1471.6196 -1471.6196 261000 -13494.47 -13494.47 -13562.102 -13562.102 261.73971 261.73971 31951.4 31951.4 -2498.4854 -2498.4854 Loop time of 129.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.074 hours/ns, 7.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.75 | 129.75 | 129.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025655 | 0.025655 | 0.025655 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.083931 | 0.083931 | 0.083931 | 0.0 | 0.06 Other | | 0.01156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135182 ave 135182 max 135182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270364 ave 270364 max 270364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270364 Ave neighs/atom = 135.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467713679562, Press = 0.0619313127994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -13494.47 -13494.47 -13562.102 -13562.102 261.73971 261.73971 31951.4 31951.4 -2498.4854 -2498.4854 262000 -13491.883 -13491.883 -13562.401 -13562.401 272.91252 272.91252 31934.5 31934.5 -1022.0622 -1022.0622 Loop time of 130.388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.219 hours/ns, 7.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.27 | 130.27 | 130.27 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025765 | 0.025765 | 0.025765 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084704 | 0.084704 | 0.084704 | 0.0 | 0.06 Other | | 0.01176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4409 ave 4409 max 4409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135167 ave 135167 max 135167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270334 ave 270334 max 270334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270334 Ave neighs/atom = 135.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.460719504157, Press = 0.179651011327573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -13491.883 -13491.883 -13562.401 -13562.401 272.91252 272.91252 31934.5 31934.5 -1022.0622 -1022.0622 263000 -13494.374 -13494.374 -13563.122 -13563.122 266.06147 266.06147 31898.68 31898.68 1490.1452 1490.1452 Loop time of 130.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.195 hours/ns, 7.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.18 | 130.18 | 130.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084815 | 0.084815 | 0.084815 | 0.0 | 0.07 Other | | 0.01185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135197 ave 135197 max 135197 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270394 ave 270394 max 270394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270394 Ave neighs/atom = 135.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449335435617, Press = 0.183158447554747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -13494.374 -13494.374 -13563.122 -13563.122 266.06147 266.06147 31898.68 31898.68 1490.1452 1490.1452 264000 -13494.294 -13494.294 -13563.21 -13563.21 266.71186 266.71186 31897.051 31897.051 1614.9784 1614.9784 Loop time of 131.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.616 hours/ns, 7.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.7 | 131.7 | 131.7 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026258 | 0.026258 | 0.026258 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08528 | 0.08528 | 0.08528 | 0.0 | 0.06 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135346 ave 135346 max 135346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270692 ave 270692 max 270692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270692 Ave neighs/atom = 135.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.445327556511, Press = 0.0980083240751897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -13494.294 -13494.294 -13563.21 -13563.21 266.71186 266.71186 31897.051 31897.051 1614.9784 1614.9784 265000 -13487.414 -13487.414 -13560.627 -13560.627 283.34333 283.34333 31909.562 31909.562 1176.2758 1176.2758 Loop time of 129.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.021 hours/ns, 7.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.55 | 129.55 | 129.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025854 | 0.025854 | 0.025854 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084004 | 0.084004 | 0.084004 | 0.0 | 0.06 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135289 ave 135289 max 135289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270578 ave 270578 max 270578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270578 Ave neighs/atom = 135.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.448880836536, Press = -0.0188191691943487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -13487.414 -13487.414 -13560.627 -13560.627 283.34333 283.34333 31909.562 31909.562 1176.2758 1176.2758 266000 -13494.81 -13494.81 -13564.091 -13564.091 268.12279 268.12279 31918.611 31918.611 -12.193577 -12.193577 Loop time of 130.619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.283 hours/ns, 7.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.5 | 130.5 | 130.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025932 | 0.025932 | 0.025932 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.084509 | 0.084509 | 0.084509 | 0.0 | 0.06 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135184 ave 135184 max 135184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270368 ave 270368 max 270368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270368 Ave neighs/atom = 135.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.452463115041, Press = -0.0140802572266521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -13494.81 -13494.81 -13564.091 -13564.091 268.12279 268.12279 31918.611 31918.611 -12.193577 -12.193577 267000 -13491.919 -13491.919 -13563.306 -13563.306 276.27194 276.27194 31917.77 31917.77 223.58523 223.58523 Loop time of 129.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.858 hours/ns, 7.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.96 | 128.96 | 128.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.087077 | 0.087077 | 0.087077 | 0.0 | 0.07 Other | | 0.01151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135269 ave 135269 max 135269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.446196087193, Press = 0.0157484091996366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -13491.919 -13491.919 -13563.306 -13563.306 276.27194 276.27194 31917.77 31917.77 223.58523 223.58523 268000 -13494.973 -13494.973 -13564.041 -13564.041 267.29758 267.29758 31918.768 31918.768 -116.41786 -116.41786 Loop time of 131.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.395 hours/ns, 7.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.9 | 130.9 | 130.9 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026212 | 0.026212 | 0.026212 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084533 | 0.084533 | 0.084533 | 0.0 | 0.06 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135229 ave 135229 max 135229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270458 ave 270458 max 270458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270458 Ave neighs/atom = 135.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.437831200829, Press = 0.000532739761432327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -13494.973 -13494.973 -13564.041 -13564.041 267.29758 267.29758 31918.768 31918.768 -116.41786 -116.41786 269000 -13490.961 -13490.961 -13562.946 -13562.946 278.5886 278.5886 31921.925 31921.925 -201.70676 -201.70676 Loop time of 129.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.990 hours/ns, 7.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.44 | 129.44 | 129.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026066 | 0.026066 | 0.026066 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084173 | 0.084173 | 0.084173 | 0.0 | 0.06 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135271 ave 135271 max 135271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270542 ave 270542 max 270542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270542 Ave neighs/atom = 135.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.439931317749, Press = -0.0504545992640006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -13490.961 -13490.961 -13562.946 -13562.946 278.5886 278.5886 31921.925 31921.925 -201.70676 -201.70676 270000 -13493.763 -13493.763 -13564.421 -13564.421 273.45668 273.45668 31921.816 31921.816 -287.07258 -287.07258 Loop time of 130.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.119 hours/ns, 7.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.91 | 129.91 | 129.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084497 | 0.084497 | 0.084497 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135212 ave 135212 max 135212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270424 ave 270424 max 270424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270424 Ave neighs/atom = 135.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.44040388827, Press = -0.0540169251059111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -13493.763 -13493.763 -13564.421 -13564.421 273.45668 273.45668 31921.816 31921.816 -287.07258 -287.07258 271000 -13492.168 -13492.168 -13564.338 -13564.338 279.30642 279.30642 31930.311 31930.311 -925.63908 -925.63908 Loop time of 130.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.228 hours/ns, 7.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.3 | 130.3 | 130.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025935 | 0.025935 | 0.025935 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085003 | 0.085003 | 0.085003 | 0.0 | 0.07 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135271 ave 135271 max 135271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270542 ave 270542 max 270542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270542 Ave neighs/atom = 135.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449344717007, Press = -0.0828559714986328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -13492.168 -13492.168 -13564.338 -13564.338 279.30642 279.30642 31930.311 31930.311 -925.63908 -925.63908 272000 -13490.47 -13490.47 -13563.97 -13563.97 284.4537 284.4537 31935.068 31935.068 -1172.447 -1172.447 Loop time of 130.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.204 hours/ns, 7.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.21 | 130.21 | 130.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.084559 | 0.084559 | 0.084559 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135256 ave 135256 max 135256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270512 ave 270512 max 270512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270512 Ave neighs/atom = 135.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.45206187651, Press = -0.0490597890729726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -13490.47 -13490.47 -13563.97 -13563.97 284.4537 284.4537 31935.068 31935.068 -1172.447 -1172.447 273000 -13492.789 -13492.789 -13565.054 -13565.054 279.67252 279.67252 31928.69 31928.69 -861.42605 -861.42605 Loop time of 128.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.738 hours/ns, 7.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.54 | 128.54 | 128.54 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083396 | 0.083396 | 0.083396 | 0.0 | 0.06 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135231 ave 135231 max 135231 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270462 ave 270462 max 270462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270462 Ave neighs/atom = 135.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.44918148889, Press = -0.0161507039209799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -13492.789 -13492.789 -13565.054 -13565.054 279.67252 279.67252 31928.69 31928.69 -861.42605 -861.42605 274000 -13490.846 -13490.846 -13564.428 -13564.428 284.76966 284.76966 31932.351 31932.351 -1094.2049 -1094.2049 Loop time of 129.698 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.027 hours/ns, 7.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.58 | 129.58 | 129.58 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025689 | 0.025689 | 0.025689 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084111 | 0.084111 | 0.084111 | 0.0 | 0.06 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135273 ave 135273 max 135273 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270546 ave 270546 max 270546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270546 Ave neighs/atom = 135.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442653104956, Press = 0.0938279935456068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -13490.846 -13490.846 -13564.428 -13564.428 284.76966 284.76966 31932.351 31932.351 -1094.2049 -1094.2049 275000 -13492.862 -13492.862 -13563.377 -13563.377 272.90028 272.90028 31895.341 31895.341 1982.3996 1982.3996 Loop time of 130.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.199 hours/ns, 7.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.2 | 130.2 | 130.2 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02603 | 0.02603 | 0.02603 | 0.0 | 0.02 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.084473 | 0.084473 | 0.084473 | 0.0 | 0.06 Other | | 0.0116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135260 ave 135260 max 135260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270520 ave 270520 max 270520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270520 Ave neighs/atom = 135.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.438016479755, Press = 0.129537567282635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -13492.862 -13492.862 -13563.377 -13563.377 272.90028 272.90028 31895.341 31895.341 1982.3996 1982.3996 276000 -13496.134 -13496.134 -13565.429 -13565.429 268.17952 268.17952 31880.698 31880.698 2721.7118 2721.7118 Loop time of 131.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.423 hours/ns, 7.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131 | 131 | 131 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026509 | 0.026509 | 0.026509 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084871 | 0.084871 | 0.084871 | 0.0 | 0.06 Other | | 0.01182 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135305 ave 135305 max 135305 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270610 ave 270610 max 270610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270610 Ave neighs/atom = 135.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.437159249129, Press = -0.00873183134541211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -13496.134 -13496.134 -13565.429 -13565.429 268.17952 268.17952 31880.698 31880.698 2721.7118 2721.7118 277000 -13492.405 -13492.405 -13562.686 -13562.686 271.99337 271.99337 31899.695 31899.695 1426.4327 1426.4327 Loop time of 129.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.951 hours/ns, 7.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.3 | 129.3 | 129.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.083766 | 0.083766 | 0.083766 | 0.0 | 0.06 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4501 ave 4501 max 4501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135350 ave 135350 max 135350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270700 ave 270700 max 270700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270700 Ave neighs/atom = 135.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.427619854453, Press = -0.126106713405421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -13492.405 -13492.405 -13562.686 -13562.686 271.99337 271.99337 31899.695 31899.695 1426.4327 1426.4327 278000 -13495.921 -13495.921 -13565.472 -13565.472 269.16849 269.16849 31933.422 31933.422 -1517.4187 -1517.4187 Loop time of 130.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.164 hours/ns, 7.681 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.07 | 130.07 | 130.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02621 | 0.02621 | 0.02621 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084789 | 0.084789 | 0.084789 | 0.0 | 0.07 Other | | 0.01179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135256 ave 135256 max 135256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270512 ave 270512 max 270512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270512 Ave neighs/atom = 135.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420176140645, Press = -0.176259210032193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -13495.921 -13495.921 -13565.472 -13565.472 269.16849 269.16849 31933.422 31933.422 -1517.4187 -1517.4187 279000 -13492.131 -13492.131 -13563.6 -13563.6 276.59222 276.59222 31962.241 31962.241 -3266.5644 -3266.5644 Loop time of 131.619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.561 hours/ns, 7.598 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.5 | 131.5 | 131.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084465 | 0.084465 | 0.084465 | 0.0 | 0.06 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4429 ave 4429 max 4429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135280 ave 135280 max 135280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270560 ave 270560 max 270560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270560 Ave neighs/atom = 135.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.419708073089, Press = -0.125145200957567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -13492.131 -13492.131 -13563.6 -13563.6 276.59222 276.59222 31962.241 31962.241 -3266.5644 -3266.5644 280000 -13494.492 -13494.492 -13563.37 -13563.37 266.56288 266.56288 31956.943 31956.943 -2918.8953 -2918.8953 Loop time of 131.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.426 hours/ns, 7.626 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.01 | 131.01 | 131.01 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085356 | 0.085356 | 0.085356 | 0.0 | 0.07 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135130 ave 135130 max 135130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270260 ave 270260 max 270260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270260 Ave neighs/atom = 135.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.424635266337, Press = 0.0245059999037471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -13494.492 -13494.492 -13563.37 -13563.37 266.56288 266.56288 31956.943 31956.943 -2918.8953 -2918.8953 281000 -13489.524 -13489.524 -13562.403 -13562.403 282.05143 282.05143 31930.096 31930.096 -570.10673 -570.10673 Loop time of 130.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.246 hours/ns, 7.664 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.36 | 130.36 | 130.36 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.084594 | 0.084594 | 0.084594 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135191 ave 135191 max 135191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270382 ave 270382 max 270382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270382 Ave neighs/atom = 135.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428022065903, Press = 0.0640805978963936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -13489.524 -13489.524 -13562.403 -13562.403 282.05143 282.05143 31930.096 31930.096 -570.10673 -570.10673 282000 -13492.314 -13492.314 -13562.719 -13562.719 272.47166 272.47166 31918.242 31918.242 142.47729 142.47729 Loop time of 129.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.975 hours/ns, 7.721 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.39 | 129.39 | 129.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026317 | 0.026317 | 0.026317 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.083912 | 0.083912 | 0.083912 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135182 ave 135182 max 135182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270364 ave 270364 max 270364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270364 Ave neighs/atom = 135.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428699867101, Press = 0.0505276684277371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -13492.314 -13492.314 -13562.719 -13562.719 272.47166 272.47166 31918.242 31918.242 142.47729 142.47729 283000 -13491.469 -13491.469 -13563.16 -13563.16 277.45226 277.45226 31902.588 31902.588 1353.9348 1353.9348 Loop time of 131.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.513 hours/ns, 7.608 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.32 | 131.32 | 131.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084885 | 0.084885 | 0.084885 | 0.0 | 0.06 Other | | 0.01185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4510 ave 4510 max 4510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135220 ave 135220 max 135220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270440 ave 270440 max 270440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270440 Ave neighs/atom = 135.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.42220895549, Press = 0.0484581305872762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -13491.469 -13491.469 -13563.16 -13563.16 277.45226 277.45226 31902.588 31902.588 1353.9348 1353.9348 284000 -13491.596 -13491.596 -13563.121 -13563.121 276.80943 276.80943 31874.97 31874.97 3446.8073 3446.8073 Loop time of 131.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.438 hours/ns, 7.623 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.05 | 131.05 | 131.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02641 | 0.02641 | 0.02641 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084979 | 0.084979 | 0.084979 | 0.0 | 0.06 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135250 ave 135250 max 135250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270500 ave 270500 max 270500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270500 Ave neighs/atom = 135.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.423254334875, Press = -0.0501163339612293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -13491.596 -13491.596 -13563.121 -13563.121 276.80943 276.80943 31874.97 31874.97 3446.8073 3446.8073 285000 -13494.931 -13494.931 -13562.641 -13562.641 262.04379 262.04379 31902.975 31902.975 1257.5625 1257.5625 Loop time of 130.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.217 hours/ns, 7.670 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.26 | 130.26 | 130.26 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02645 | 0.02645 | 0.02645 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.085033 | 0.085033 | 0.085033 | 0.0 | 0.07 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135268 ave 135268 max 135268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270536 ave 270536 max 270536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270536 Ave neighs/atom = 135.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.423686532522, Press = -0.228442120813614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -13494.931 -13494.931 -13562.641 -13562.641 262.04379 262.04379 31902.975 31902.975 1257.5625 1257.5625 286000 -13492.295 -13492.295 -13562.467 -13562.467 271.57207 271.57207 31938.56 31938.56 -1326.4073 -1326.4073 Loop time of 130.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.267 hours/ns, 7.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.44 | 130.44 | 130.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026288 | 0.026288 | 0.026288 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08532 | 0.08532 | 0.08532 | 0.0 | 0.07 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4495 ave 4495 max 4495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135209 ave 135209 max 135209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270418 ave 270418 max 270418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270418 Ave neighs/atom = 135.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.41915037629, Press = -0.0988591068689469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -13492.295 -13492.295 -13562.467 -13562.467 271.57207 271.57207 31938.56 31938.56 -1326.4073 -1326.4073 287000 -13494.833 -13494.833 -13562.928 -13562.928 263.53135 263.53135 31933.719 31933.719 -1047.6282 -1047.6282 Loop time of 130.741 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.317 hours/ns, 7.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.62 | 130.62 | 130.62 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.084434 | 0.084434 | 0.084434 | 0.0 | 0.06 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135151 ave 135151 max 135151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270302 ave 270302 max 270302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270302 Ave neighs/atom = 135.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.413205418112, Press = 0.00986766249421222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -13494.833 -13494.833 -13562.928 -13562.928 263.53135 263.53135 31933.719 31933.719 -1047.6282 -1047.6282 288000 -13489.54 -13489.54 -13561.615 -13561.615 278.93797 278.93797 31929.926 31929.926 -496.31405 -496.31405 Loop time of 130.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.371 hours/ns, 7.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.81 | 130.81 | 130.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084224 | 0.084224 | 0.084224 | 0.0 | 0.06 Other | | 0.01151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135195 ave 135195 max 135195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270390 ave 270390 max 270390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270390 Ave neighs/atom = 135.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.417935101819, Press = 0.0518353759307642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -13489.54 -13489.54 -13561.615 -13561.615 278.93797 278.93797 31929.926 31929.926 -496.31405 -496.31405 289000 -13492.929 -13492.929 -13564.56 -13564.56 277.21612 277.21612 31932.43 31932.43 -995.32529 -995.32529 Loop time of 129.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.097 hours/ns, 7.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.83 | 129.83 | 129.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.084335 | 0.084335 | 0.084335 | 0.0 | 0.06 Other | | 0.01163 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135203 ave 135203 max 135203 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270406 ave 270406 max 270406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270406 Ave neighs/atom = 135.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420757020802, Press = 0.150869275808328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -13492.929 -13492.929 -13564.56 -13564.56 277.21612 277.21612 31932.43 31932.43 -995.32529 -995.32529 290000 -13493.938 -13493.938 -13564.685 -13564.685 273.79893 273.79893 31887.473 31887.473 2291.5499 2291.5499 Loop time of 130.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.137 hours/ns, 7.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.97 | 129.97 | 129.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.083704 | 0.083704 | 0.083704 | 0.0 | 0.06 Other | | 0.01156 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135239 ave 135239 max 135239 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270478 ave 270478 max 270478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270478 Ave neighs/atom = 135.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.427939802471, Press = 0.314546108722107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -13493.938 -13493.938 -13564.685 -13564.685 273.79893 273.79893 31887.473 31887.473 2291.5499 2291.5499 291000 -13491.103 -13491.103 -13561.773 -13561.773 273.5 273.5 31888.326 31888.326 2534.7844 2534.7844 Loop time of 130.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.192 hours/ns, 7.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.17 | 130.17 | 130.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084341 | 0.084341 | 0.084341 | 0.0 | 0.06 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135324 ave 135324 max 135324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270648 ave 270648 max 270648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270648 Ave neighs/atom = 135.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428383190779, Press = 0.0321902811464985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -13491.103 -13491.103 -13561.773 -13561.773 273.5 273.5 31888.326 31888.326 2534.7844 2534.7844 292000 -13493.476 -13493.476 -13563.089 -13563.089 269.40952 269.40952 31899.471 31899.471 1477.0819 1477.0819 Loop time of 129.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.940 hours/ns, 7.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.26 | 129.26 | 129.26 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026112 | 0.026112 | 0.026112 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084038 | 0.084038 | 0.084038 | 0.0 | 0.06 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135235 ave 135235 max 135235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270470 ave 270470 max 270470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270470 Ave neighs/atom = 135.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.419389643098, Press = -0.00995337329757398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -13493.476 -13493.476 -13563.089 -13563.089 269.40952 269.40952 31899.471 31899.471 1477.0819 1477.0819 293000 -13495.368 -13495.368 -13564.727 -13564.727 268.42621 268.42621 31903.977 31903.977 894.60139 894.60139 Loop time of 130.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.271 hours/ns, 7.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.45 | 130.45 | 130.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026231 | 0.026231 | 0.026231 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084563 | 0.084563 | 0.084563 | 0.0 | 0.06 Other | | 0.01165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135239 ave 135239 max 135239 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270478 ave 270478 max 270478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270478 Ave neighs/atom = 135.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.41570660261, Press = -0.0737738683227058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -13495.368 -13495.368 -13564.727 -13564.727 268.42621 268.42621 31903.977 31903.977 894.60139 894.60139 294000 -13492.946 -13492.946 -13562.21 -13562.21 268.05819 268.05819 31928.882 31928.882 -676.55372 -676.55372 Loop time of 130.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.265 hours/ns, 7.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.43 | 130.43 | 130.43 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084647 | 0.084647 | 0.084647 | 0.0 | 0.06 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4416 ave 4416 max 4416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135290 ave 135290 max 135290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270580 ave 270580 max 270580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270580 Ave neighs/atom = 135.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.407572442754, Press = -0.149106879357328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -13492.946 -13492.946 -13562.21 -13562.21 268.05819 268.05819 31928.882 31928.882 -676.55372 -676.55372 295000 -13492.753 -13492.753 -13562.891 -13562.891 271.44337 271.44337 31967.825 31967.825 -3686.154 -3686.154 Loop time of 130.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.268 hours/ns, 7.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.45 | 130.45 | 130.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025957 | 0.025957 | 0.025957 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.083872 | 0.083872 | 0.083872 | 0.0 | 0.06 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135182 ave 135182 max 135182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270364 ave 270364 max 270364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270364 Ave neighs/atom = 135.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.407745504186, Press = -0.0779913938214374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -13492.753 -13492.753 -13562.891 -13562.891 271.44337 271.44337 31967.825 31967.825 -3686.154 -3686.154 296000 -13492.298 -13492.298 -13563.129 -13563.129 274.12386 274.12386 31949.298 31949.298 -2110.9966 -2110.9966 Loop time of 131.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.411 hours/ns, 7.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.96 | 130.96 | 130.96 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.083812 | 0.083812 | 0.083812 | 0.0 | 0.06 Other | | 0.01148 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135135 ave 135135 max 135135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270270 ave 270270 max 270270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270270 Ave neighs/atom = 135.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40555923221, Press = 0.219994543382445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -13492.298 -13492.298 -13563.129 -13563.129 274.12386 274.12386 31949.298 31949.298 -2110.9966 -2110.9966 297000 -13493.878 -13493.878 -13564.033 -13564.033 271.50756 271.50756 31908.182 31908.182 677.33629 677.33629 Loop time of 130.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.193 hours/ns, 7.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.17 | 130.17 | 130.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08366 | 0.08366 | 0.08366 | 0.0 | 0.06 Other | | 0.01153 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135173 ave 135173 max 135173 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270346 ave 270346 max 270346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270346 Ave neighs/atom = 135.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.413350756749, Press = 0.132687098631289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -13493.878 -13493.878 -13564.033 -13564.033 271.50756 271.50756 31908.182 31908.182 677.33629 677.33629 298000 -13492.242 -13492.242 -13561.216 -13561.216 266.93912 266.93912 31917.708 31917.708 321.36673 321.36673 Loop time of 130.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.343 hours/ns, 7.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.71 | 130.71 | 130.71 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083874 | 0.083874 | 0.083874 | 0.0 | 0.06 Other | | 0.01157 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135245 ave 135245 max 135245 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270490 ave 270490 max 270490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270490 Ave neighs/atom = 135.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.411751288669, Press = 0.0131680497726903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -13492.242 -13492.242 -13561.216 -13561.216 266.93912 266.93912 31917.708 31917.708 321.36673 321.36673 299000 -13495.216 -13495.216 -13565.362 -13565.362 271.47078 271.47078 31926.802 31926.802 -830.43891 -830.43891 Loop time of 129.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.957 hours/ns, 7.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.32 | 129.32 | 129.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083668 | 0.083668 | 0.083668 | 0.0 | 0.06 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135116 ave 135116 max 135116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270232 ave 270232 max 270232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270232 Ave neighs/atom = 135.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.404701979932, Press = 0.0379439078953429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -13495.216 -13495.216 -13565.362 -13565.362 271.47078 271.47078 31926.802 31926.802 -830.43891 -830.43891 300000 -13490.155 -13490.155 -13563.464 -13563.464 283.71021 283.71021 31927.591 31927.591 -533.13274 -533.13274 Loop time of 130.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.315 hours/ns, 7.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.61 | 130.61 | 130.61 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025936 | 0.025936 | 0.025936 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084388 | 0.084388 | 0.084388 | 0.0 | 0.06 Other | | 0.01176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135252 ave 135252 max 135252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270504 ave 270504 max 270504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270504 Ave neighs/atom = 135.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40468582275, Press = 0.099160408919774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -13490.155 -13490.155 -13563.464 -13563.464 283.71021 283.71021 31927.591 31927.591 -533.13274 -533.13274 301000 -13493.801 -13493.801 -13562.846 -13562.846 267.21199 267.21199 31902.507 31902.507 1282.9228 1282.9228 Loop time of 130.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.153 hours/ns, 7.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.03 | 130.03 | 130.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084512 | 0.084512 | 0.084512 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.406903844872, Press = 0.0918507063500914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -13493.801 -13493.801 -13562.846 -13562.846 267.21199 267.21199 31902.507 31902.507 1282.9228 1282.9228 302000 -13489.686 -13489.686 -13563.615 -13563.615 286.1122 286.1122 31888.459 31888.459 2299.7393 2299.7393 Loop time of 130.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.283 hours/ns, 7.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.5 | 130.5 | 130.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026023 | 0.026023 | 0.026023 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084394 | 0.084394 | 0.084394 | 0.0 | 0.06 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135220 ave 135220 max 135220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270440 ave 270440 max 270440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270440 Ave neighs/atom = 135.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.415267856288, Press = -0.00614632704380113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -13489.686 -13489.686 -13563.615 -13563.615 286.1122 286.1122 31888.459 31888.459 2299.7393 2299.7393 303000 -13495.247 -13495.247 -13563.947 -13563.947 265.87472 265.87472 31897.55 31897.55 1553.9862 1553.9862 Loop time of 131.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.412 hours/ns, 7.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.96 | 130.96 | 130.96 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026119 | 0.026119 | 0.026119 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084709 | 0.084709 | 0.084709 | 0.0 | 0.06 Other | | 0.01179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135284 ave 135284 max 135284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270568 ave 270568 max 270568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270568 Ave neighs/atom = 135.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.416120633276, Press = -0.150613761603533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -13495.247 -13495.247 -13563.947 -13563.947 265.87472 265.87472 31897.55 31897.55 1553.9862 1553.9862 304000 -13491.729 -13491.729 -13562.563 -13562.563 274.13379 274.13379 31926.082 31926.082 -542.46455 -542.46455 Loop time of 130.893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.359 hours/ns, 7.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.77 | 130.77 | 130.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.084882 | 0.084882 | 0.084882 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4430 ave 4430 max 4430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135266 ave 135266 max 135266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270532 ave 270532 max 270532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270532 Ave neighs/atom = 135.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420531700243, Press = -0.0372886658070089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -13491.729 -13491.729 -13562.563 -13562.563 274.13379 274.13379 31926.082 31926.082 -542.46455 -542.46455 305000 -13493.86 -13493.86 -13563.488 -13563.488 269.4688 269.4688 31920.538 31920.538 -233.98057 -233.98057 Loop time of 130.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.326 hours/ns, 7.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.65 | 130.65 | 130.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084401 | 0.084401 | 0.084401 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135114 ave 135114 max 135114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270228 ave 270228 max 270228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270228 Ave neighs/atom = 135.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420210442052, Press = 0.0168340681190766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -13493.86 -13493.86 -13563.488 -13563.488 269.4688 269.4688 31920.538 31920.538 -233.98057 -233.98057 306000 -13492.997 -13492.997 -13562.337 -13562.337 268.35255 268.35255 31912.192 31912.192 633.00441 633.00441 Loop time of 129.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.075 hours/ns, 7.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.75 | 129.75 | 129.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083852 | 0.083852 | 0.083852 | 0.0 | 0.06 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135202 ave 135202 max 135202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270404 ave 270404 max 270404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270404 Ave neighs/atom = 135.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420733140336, Press = -0.00888302565440283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -13492.997 -13492.997 -13562.337 -13562.337 268.35255 268.35255 31912.192 31912.192 633.00441 633.00441 307000 -13493.157 -13493.157 -13563.732 -13563.732 273.13144 273.13144 31929.506 31929.506 -782.59352 -782.59352 Loop time of 130.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.273 hours/ns, 7.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.46 | 130.46 | 130.46 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084995 | 0.084995 | 0.084995 | 0.0 | 0.07 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.423488787775, Press = -0.0292017755585182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -13493.157 -13493.157 -13563.732 -13563.732 273.13144 273.13144 31929.506 31929.506 -782.59352 -782.59352 308000 -13495.382 -13495.382 -13565.71 -13565.71 272.17894 272.17894 31957.023 31957.023 -3166.9289 -3166.9289 Loop time of 131.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.429 hours/ns, 7.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.02 | 131.02 | 131.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026228 | 0.026228 | 0.026228 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.085001 | 0.085001 | 0.085001 | 0.0 | 0.06 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135266 ave 135266 max 135266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270532 ave 270532 max 270532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270532 Ave neighs/atom = 135.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.425603676544, Press = 0.02058866199982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -13495.382 -13495.382 -13565.71 -13565.71 272.17894 272.17894 31957.023 31957.023 -3166.9289 -3166.9289 309000 -13491.168 -13491.168 -13563.107 -13563.107 278.41101 278.41101 31928.16 31928.16 -560.87973 -560.87973 Loop time of 130.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.151 hours/ns, 7.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.02 | 130.02 | 130.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025792 | 0.025792 | 0.025792 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.084356 | 0.084356 | 0.084356 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4380 ave 4380 max 4380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135221 ave 135221 max 135221 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270442 ave 270442 max 270442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270442 Ave neighs/atom = 135.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.426210266082, Press = 0.166144678105421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -13491.168 -13491.168 -13563.107 -13563.107 278.41101 278.41101 31928.16 31928.16 -560.87973 -560.87973 310000 -13489.842 -13489.842 -13561.082 -13561.082 275.7084 275.7084 31898.332 31898.332 1822.2607 1822.2607 Loop time of 130.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.358 hours/ns, 7.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.76 | 130.76 | 130.76 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084671 | 0.084671 | 0.084671 | 0.0 | 0.06 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135178 ave 135178 max 135178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270356 ave 270356 max 270356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270356 Ave neighs/atom = 135.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.426458377535, Press = 0.0860510074726109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -13489.842 -13489.842 -13561.082 -13561.082 275.7084 275.7084 31898.332 31898.332 1822.2607 1822.2607 311000 -13493.689 -13493.689 -13564.061 -13564.061 272.34795 272.34795 31906.845 31906.845 862.52516 862.52516 Loop time of 130.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.195 hours/ns, 7.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.18 | 130.18 | 130.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026103 | 0.026103 | 0.026103 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084584 | 0.084584 | 0.084584 | 0.0 | 0.06 Other | | 0.01169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135234 ave 135234 max 135234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270468 ave 270468 max 270468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270468 Ave neighs/atom = 135.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.434516107654, Press = -0.0194174543672738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -13493.689 -13493.689 -13564.061 -13564.061 272.34795 272.34795 31906.845 31906.845 862.52516 862.52516 312000 -13489.427 -13489.427 -13562.005 -13562.005 280.88434 280.88434 31915.542 31915.542 427.82185 427.82185 Loop time of 130.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.184 hours/ns, 7.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.14 | 130.14 | 130.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026059 | 0.026059 | 0.026059 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084339 | 0.084339 | 0.084339 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135258 ave 135258 max 135258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270516 ave 270516 max 270516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270516 Ave neighs/atom = 135.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.439198177722, Press = -0.0200850934203183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -13489.427 -13489.427 -13562.005 -13562.005 280.88434 280.88434 31915.542 31915.542 427.82185 427.82185 313000 -13491.791 -13491.791 -13562.473 -13562.473 273.54733 273.54733 31906.863 31906.863 1166.6088 1166.6088 Loop time of 130.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.263 hours/ns, 7.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.42 | 130.42 | 130.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0264 | 0.0264 | 0.0264 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.084239 | 0.084239 | 0.084239 | 0.0 | 0.06 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135166 ave 135166 max 135166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270332 ave 270332 max 270332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270332 Ave neighs/atom = 135.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.436986823598, Press = -0.101357381586513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -13491.791 -13491.791 -13562.473 -13562.473 273.54733 273.54733 31906.863 31906.863 1166.6088 1166.6088 314000 -13495.192 -13495.192 -13564.004 -13564.004 266.31011 266.31011 31937.965 31937.965 -1503.9632 -1503.9632 Loop time of 130.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.163 hours/ns, 7.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.06 | 130.06 | 130.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026369 | 0.026369 | 0.026369 | 0.0 | 0.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.084223 | 0.084223 | 0.084223 | 0.0 | 0.06 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135243 ave 135243 max 135243 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270486 ave 270486 max 270486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270486 Ave neighs/atom = 135.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.431187383167, Press = -0.155816895358958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -13495.192 -13495.192 -13564.004 -13564.004 266.31011 266.31011 31937.965 31937.965 -1503.9632 -1503.9632 315000 -13492.551 -13492.551 -13562.323 -13562.323 270.02475 270.02475 31968.931 31968.931 -3490.202 -3490.202 Loop time of 130.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.180 hours/ns, 7.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.13 | 130.13 | 130.13 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 0.02 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.084299 | 0.084299 | 0.084299 | 0.0 | 0.06 Other | | 0.01205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4430 ave 4430 max 4430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135212 ave 135212 max 135212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270424 ave 270424 max 270424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270424 Ave neighs/atom = 135.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422665586494, Press = 0.0105176688764967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -13492.551 -13492.551 -13562.323 -13562.323 270.02475 270.02475 31968.931 31968.931 -3490.202 -3490.202 316000 -13494.08 -13494.08 -13563.762 -13563.762 269.67781 269.67781 31933.273 31933.273 -1089.8072 -1089.8072 Loop time of 129.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.041 hours/ns, 7.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.63 | 129.63 | 129.63 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084495 | 0.084495 | 0.084495 | 0.0 | 0.07 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135096 ave 135096 max 135096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270192 ave 270192 max 270192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270192 Ave neighs/atom = 135.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.420787733908, Press = 0.112567176196904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -13494.08 -13494.08 -13563.762 -13563.762 269.67781 269.67781 31933.273 31933.273 -1089.8072 -1089.8072 317000 -13491.105 -13491.105 -13563.554 -13563.554 280.38373 280.38373 31925.948 31925.948 -371.64543 -371.64543 Loop time of 129.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.099 hours/ns, 7.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.83 | 129.83 | 129.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084399 | 0.084399 | 0.084399 | 0.0 | 0.06 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.426310745013, Press = 0.0458226035776372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -13491.105 -13491.105 -13563.554 -13563.554 280.38373 280.38373 31925.948 31925.948 -371.64543 -371.64543 318000 -13494.841 -13494.841 -13565.377 -13565.377 272.98145 272.98145 31912.923 31912.923 263.6509 263.6509 Loop time of 130.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.131 hours/ns, 7.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.95 | 129.95 | 129.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025982 | 0.025982 | 0.025982 | 0.0 | 0.02 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.084449 | 0.084449 | 0.084449 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135225 ave 135225 max 135225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270450 ave 270450 max 270450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270450 Ave neighs/atom = 135.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.425856401968, Press = 0.076612908088517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -13494.841 -13494.841 -13565.377 -13565.377 272.98145 272.98145 31912.923 31912.923 263.6509 263.6509 319000 -13491.304 -13491.304 -13563.19 -13563.19 278.20741 278.20741 31903.073 31903.073 1435.2803 1435.2803 Loop time of 130.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.227 hours/ns, 7.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.3 | 130.3 | 130.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026227 | 0.026227 | 0.026227 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.08442 | 0.08442 | 0.08442 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135284 ave 135284 max 135284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270568 ave 270568 max 270568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270568 Ave neighs/atom = 135.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.423118732351, Press = 0.0295732432528283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -13491.304 -13491.304 -13563.19 -13563.19 278.20741 278.20741 31903.073 31903.073 1435.2803 1435.2803 320000 -13493.038 -13493.038 -13564.937 -13564.937 278.25632 278.25632 31877.267 31877.267 3129.3119 3129.3119 Loop time of 130.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.146 hours/ns, 7.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130 | 130 | 130 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084158 | 0.084158 | 0.084158 | 0.0 | 0.06 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135250 ave 135250 max 135250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270500 ave 270500 max 270500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270500 Ave neighs/atom = 135.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.414837097751, Press = -0.168056848144746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -13493.038 -13493.038 -13564.937 -13564.937 278.25632 278.25632 31877.267 31877.267 3129.3119 3129.3119 321000 -13492.837 -13492.837 -13561.656 -13561.656 266.33405 266.33405 31930.89 31930.89 -552.8492 -552.8492 Loop time of 130.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.360 hours/ns, 7.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.77 | 130.77 | 130.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026568 | 0.026568 | 0.026568 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084116 | 0.084116 | 0.084116 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135363 ave 135363 max 135363 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270726 ave 270726 max 270726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270726 Ave neighs/atom = 135.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.407131286992, Press = -0.172727134673614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -13492.837 -13492.837 -13561.656 -13561.656 266.33405 266.33405 31930.89 31930.89 -552.8492 -552.8492 322000 -13491.048 -13491.048 -13559.912 -13559.912 266.51164 266.51164 31935.424 31935.424 -881.39068 -881.39068 Loop time of 131.388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.497 hours/ns, 7.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.26 | 131.26 | 131.26 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026252 | 0.026252 | 0.026252 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.085889 | 0.085889 | 0.085889 | 0.0 | 0.07 Other | | 0.01186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135217 ave 135217 max 135217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270434 ave 270434 max 270434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270434 Ave neighs/atom = 135.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.403730888042, Press = -0.0338675917604997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -13491.048 -13491.048 -13559.912 -13559.912 266.51164 266.51164 31935.424 31935.424 -881.39068 -881.39068 323000 -13497.477 -13497.477 -13564.806 -13564.806 260.57258 260.57258 31923.873 31923.873 -561.80187 -561.80187 Loop time of 129.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.099 hours/ns, 7.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.83 | 129.83 | 129.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084194 | 0.084194 | 0.084194 | 0.0 | 0.06 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135097 ave 135097 max 135097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270194 ave 270194 max 270194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270194 Ave neighs/atom = 135.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.396344425201, Press = -0.0297856418924543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -13497.477 -13497.477 -13564.806 -13564.806 260.57258 260.57258 31923.873 31923.873 -561.80187 -561.80187 324000 -13491.78 -13491.78 -13562.599 -13562.599 274.07933 274.07933 31940.908 31940.908 -1409.4818 -1409.4818 Loop time of 130.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.235 hours/ns, 7.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.32 | 130.32 | 130.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02657 | 0.02657 | 0.02657 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.084766 | 0.084766 | 0.084766 | 0.0 | 0.06 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135269 ave 135269 max 135269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392721513525, Press = 0.038370738847708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -13491.78 -13491.78 -13562.599 -13562.599 274.07933 274.07933 31940.908 31940.908 -1409.4818 -1409.4818 325000 -13492.936 -13492.936 -13562.35 -13562.35 268.63942 268.63942 31898.974 31898.974 1668.2665 1668.2665 Loop time of 130.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.326 hours/ns, 7.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.65 | 130.65 | 130.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026479 | 0.026479 | 0.026479 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.084278 | 0.084278 | 0.084278 | 0.0 | 0.06 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4510 ave 4510 max 4510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135166 ave 135166 max 135166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270332 ave 270332 max 270332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270332 Ave neighs/atom = 135.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.389225597945, Press = 0.134434831704224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -13492.936 -13492.936 -13562.35 -13562.35 268.63942 268.63942 31898.974 31898.974 1668.2665 1668.2665 326000 -13495.985 -13495.985 -13565.539 -13565.539 269.18047 269.18047 31895.722 31895.722 1539.9652 1539.9652 Loop time of 130.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.215 hours/ns, 7.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.25 | 130.25 | 130.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084527 | 0.084527 | 0.084527 | 0.0 | 0.06 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135218 ave 135218 max 135218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270436 ave 270436 max 270436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270436 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.387803981829, Press = -0.000777047075164652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -13495.985 -13495.985 -13565.539 -13565.539 269.18047 269.18047 31895.722 31895.722 1539.9652 1539.9652 327000 -13491.933 -13491.933 -13563.763 -13563.763 277.98626 277.98626 31922.604 31922.604 -184.07919 -184.07919 Loop time of 130.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.351 hours/ns, 7.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.74 | 130.74 | 130.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026385 | 0.026385 | 0.026385 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084946 | 0.084946 | 0.084946 | 0.0 | 0.06 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135361 ave 135361 max 135361 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270722 ave 270722 max 270722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270722 Ave neighs/atom = 135.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.38221273638, Press = -0.0471179598042049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -13491.933 -13491.933 -13563.763 -13563.763 277.98626 277.98626 31922.604 31922.604 -184.07919 -184.07919 328000 -13494.925 -13494.925 -13564.528 -13564.528 269.36898 269.36898 31916.816 31916.816 190.09543 190.09543 Loop time of 130.893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.359 hours/ns, 7.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.77 | 130.77 | 130.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.084244 | 0.084244 | 0.084244 | 0.0 | 0.06 Other | | 0.01178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135260 ave 135260 max 135260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270520 ave 270520 max 270520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270520 Ave neighs/atom = 135.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.373975661945, Press = -0.00739621339046427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -13494.925 -13494.925 -13564.528 -13564.528 269.36898 269.36898 31916.816 31916.816 190.09543 190.09543 329000 -13492.98 -13492.98 -13564.437 -13564.437 276.54538 276.54538 31916.988 31916.988 188.31972 188.31972 Loop time of 130.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.337 hours/ns, 7.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.69 | 130.69 | 130.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026526 | 0.026526 | 0.026526 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085097 | 0.085097 | 0.085097 | 0.0 | 0.07 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135276 ave 135276 max 135276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270552 ave 270552 max 270552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270552 Ave neighs/atom = 135.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.368917006758, Press = -0.0271724271921319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -13492.98 -13492.98 -13564.437 -13564.437 276.54538 276.54538 31916.988 31916.988 188.31972 188.31972 330000 -13492.739 -13492.739 -13564.857 -13564.857 279.10429 279.10429 31940.533 31940.533 -1666.8992 -1666.8992 Loop time of 130.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.265 hours/ns, 7.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.43 | 130.43 | 130.43 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.084693 | 0.084693 | 0.084693 | 0.0 | 0.06 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135291 ave 135291 max 135291 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270582 ave 270582 max 270582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270582 Ave neighs/atom = 135.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.363765227591, Press = -0.0364804755664275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -13492.739 -13492.739 -13564.857 -13564.857 279.10429 279.10429 31940.533 31940.533 -1666.8992 -1666.8992 331000 -13492.817 -13492.817 -13562.498 -13562.498 269.67475 269.67475 31951.347 31951.347 -2131.6274 -2131.6274 Loop time of 130.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.333 hours/ns, 7.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.68 | 130.68 | 130.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 0.02 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.084823 | 0.084823 | 0.084823 | 0.0 | 0.06 Other | | 0.0119 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135186 ave 135186 max 135186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270372 ave 270372 max 270372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270372 Ave neighs/atom = 135.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.364345463464, Press = 0.0765115456535365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -13492.817 -13492.817 -13562.498 -13562.498 269.67475 269.67475 31951.347 31951.347 -2131.6274 -2131.6274 332000 -13492.059 -13492.059 -13562.488 -13562.488 272.56524 272.56524 31903.577 31903.577 1444.4347 1444.4347 Loop time of 129.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.015 hours/ns, 7.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.53 | 129.53 | 129.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084223 | 0.084223 | 0.084223 | 0.0 | 0.06 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135148 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270296 ave 270296 max 270296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270296 Ave neighs/atom = 135.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361053389025, Press = 0.145519772935635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -13492.059 -13492.059 -13562.488 -13562.488 272.56524 272.56524 31903.577 31903.577 1444.4347 1444.4347 333000 -13491.437 -13491.437 -13563.318 -13563.318 278.18642 278.18642 31897.49 31897.49 1887.5927 1887.5927 Loop time of 130.879 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.355 hours/ns, 7.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.76 | 130.76 | 130.76 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026671 | 0.026671 | 0.026671 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.084766 | 0.084766 | 0.084766 | 0.0 | 0.06 Other | | 0.01188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515 ave 4515 max 4515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135296 ave 135296 max 135296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270592 ave 270592 max 270592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270592 Ave neighs/atom = 135.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361541891819, Press = 0.0199146299160581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -13491.437 -13491.437 -13563.318 -13563.318 278.18642 278.18642 31897.49 31897.49 1887.5927 1887.5927 334000 -13491.88 -13491.88 -13563.475 -13563.475 277.08067 277.08067 31910.759 31910.759 809.77614 809.77614 Loop time of 131.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.465 hours/ns, 7.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.15 | 131.15 | 131.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085272 | 0.085272 | 0.085272 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135292 ave 135292 max 135292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270584 ave 270584 max 270584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270584 Ave neighs/atom = 135.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.361621083135, Press = -0.0489568439589123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -13491.88 -13491.88 -13563.475 -13563.475 277.08067 277.08067 31910.759 31910.759 809.77614 809.77614 335000 -13491.739 -13491.739 -13561.52 -13561.52 270.06026 270.06026 31919.08 31919.08 449.55741 449.55741 Loop time of 131.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.400 hours/ns, 7.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.92 | 130.92 | 130.92 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.085009 | 0.085009 | 0.085009 | 0.0 | 0.06 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135252 ave 135252 max 135252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270504 ave 270504 max 270504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270504 Ave neighs/atom = 135.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369862687629, Press = -0.0993583726955841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -13491.739 -13491.739 -13561.52 -13561.52 270.06026 270.06026 31919.08 31919.08 449.55741 449.55741 336000 -13491.917 -13491.917 -13564.403 -13564.403 280.52796 280.52796 31945.151 31945.151 -2002.1682 -2002.1682 Loop time of 130.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.317 hours/ns, 7.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.62 | 130.62 | 130.62 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026586 | 0.026586 | 0.026586 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085145 | 0.085145 | 0.085145 | 0.0 | 0.07 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135252 ave 135252 max 135252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270504 ave 270504 max 270504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270504 Ave neighs/atom = 135.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369784344238, Press = -0.107523727086033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -13491.917 -13491.917 -13564.403 -13564.403 280.52796 280.52796 31945.151 31945.151 -2002.1682 -2002.1682 337000 -13493.295 -13493.295 -13562.472 -13562.472 267.72209 267.72209 31973.562 31973.562 -4144.4812 -4144.4812 Loop time of 130.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.328 hours/ns, 7.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.66 | 130.66 | 130.66 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084388 | 0.084388 | 0.084388 | 0.0 | 0.06 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135231 ave 135231 max 135231 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270462 ave 270462 max 270462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270462 Ave neighs/atom = 135.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.370965443172, Press = 0.0914432822809533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -13493.295 -13493.295 -13562.472 -13562.472 267.72209 267.72209 31973.562 31973.562 -4144.4812 -4144.4812 338000 -13492.948 -13492.948 -13564.303 -13564.303 276.15382 276.15382 31913.913 31913.913 469.40291 469.40291 Loop time of 130.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.175 hours/ns, 7.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.11 | 130.11 | 130.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025902 | 0.025902 | 0.025902 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.084176 | 0.084176 | 0.084176 | 0.0 | 0.06 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135107 ave 135107 max 135107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270214 ave 270214 max 270214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270214 Ave neighs/atom = 135.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.366235759859, Press = 0.183842103212858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -13492.948 -13492.948 -13564.303 -13564.303 276.15382 276.15382 31913.913 31913.913 469.40291 469.40291 339000 -13492.25 -13492.25 -13564.335 -13564.335 278.97542 278.97542 31909.471 31909.471 744.29349 744.29349 Loop time of 130.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.376 hours/ns, 7.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.83 | 130.83 | 130.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.084893 | 0.084893 | 0.084893 | 0.0 | 0.06 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135279 ave 135279 max 135279 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270558 ave 270558 max 270558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270558 Ave neighs/atom = 135.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369438970444, Press = -0.00544067813172795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -13492.25 -13492.25 -13564.335 -13564.335 278.97542 278.97542 31909.471 31909.471 744.29349 744.29349 340000 -13493.219 -13493.219 -13564.022 -13564.022 274.01423 274.01423 31918.458 31918.458 95.494424 95.494424 Loop time of 130.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.144 hours/ns, 7.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130 | 130 | 130 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084294 | 0.084294 | 0.084294 | 0.0 | 0.06 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135269 ave 135269 max 135269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.373394829099, Press = 0.0101988336308567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -13493.219 -13493.219 -13564.022 -13564.022 274.01423 274.01423 31918.458 31918.458 95.494424 95.494424 341000 -13494.448 -13494.448 -13564.445 -13564.445 270.89446 270.89446 31898.995 31898.995 1328.2146 1328.2146 Loop time of 130.207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.169 hours/ns, 7.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.08 | 130.08 | 130.08 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.084557 | 0.084557 | 0.084557 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135249 ave 135249 max 135249 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270498 ave 270498 max 270498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270498 Ave neighs/atom = 135.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.378609693407, Press = -0.0032339318873375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -13494.448 -13494.448 -13564.445 -13564.445 270.89446 270.89446 31898.995 31898.995 1328.2146 1328.2146 342000 -13491.897 -13491.897 -13563.936 -13563.936 278.79582 278.79582 31888.172 31888.172 2436.679 2436.679 Loop time of 130.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.174 hours/ns, 7.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.1 | 130.1 | 130.1 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084631 | 0.084631 | 0.084631 | 0.0 | 0.06 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135277 ave 135277 max 135277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270554 ave 270554 max 270554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270554 Ave neighs/atom = 135.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.376691744493, Press = -0.178709476486409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -13491.897 -13491.897 -13563.936 -13563.936 278.79582 278.79582 31888.172 31888.172 2436.679 2436.679 343000 -13496.269 -13496.269 -13564.958 -13564.958 265.83379 265.83379 31927.094 31927.094 -713.06011 -713.06011 Loop time of 130.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.345 hours/ns, 7.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.72 | 130.72 | 130.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 0.02 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.084592 | 0.084592 | 0.084592 | 0.0 | 0.06 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135299 ave 135299 max 135299 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270598 ave 270598 max 270598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270598 Ave neighs/atom = 135.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.366792537842, Press = -0.173352288368574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -13496.269 -13496.269 -13564.958 -13564.958 265.83379 265.83379 31927.094 31927.094 -713.06011 -713.06011 344000 -13491.039 -13491.039 -13562.218 -13562.218 275.46811 275.46811 31952 31952 -2188.9178 -2188.9178 Loop time of 131.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.431 hours/ns, 7.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.03 | 131.03 | 131.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025683 | 0.025683 | 0.025683 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08383 | 0.08383 | 0.08383 | 0.0 | 0.06 Other | | 0.01142 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135263 ave 135263 max 135263 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270526 ave 270526 max 270526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270526 Ave neighs/atom = 135.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.363026292512, Press = -0.0219368882163619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -13491.039 -13491.039 -13562.218 -13562.218 275.46811 275.46811 31952 31952 -2188.9178 -2188.9178 345000 -13491.014 -13491.014 -13562.067 -13562.067 274.98551 274.98551 31930.181 31930.181 -656.88752 -656.88752 Loop time of 129.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.969 hours/ns, 7.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.37 | 129.37 | 129.37 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084287 | 0.084287 | 0.084287 | 0.0 | 0.07 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135122 ave 135122 max 135122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270244 ave 270244 max 270244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270244 Ave neighs/atom = 135.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.364549286726, Press = 0.100591211761085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -13491.014 -13491.014 -13562.067 -13562.067 274.98551 274.98551 31930.181 31930.181 -656.88752 -656.88752 346000 -13491.292 -13491.292 -13562.55 -13562.55 275.77524 275.77524 31910.817 31910.817 734.52907 734.52907 Loop time of 129.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.955 hours/ns, 7.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.32 | 129.32 | 129.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084568 | 0.084568 | 0.084568 | 0.0 | 0.07 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135110 ave 135110 max 135110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270220 ave 270220 max 270220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270220 Ave neighs/atom = 135.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.364925635237, Press = 0.042704680547843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -13491.292 -13491.292 -13562.55 -13562.55 275.77524 275.77524 31910.817 31910.817 734.52907 734.52907 347000 -13496.048 -13496.048 -13565.135 -13565.135 267.37441 267.37441 31889.559 31889.559 2209.2081 2209.2081 Loop time of 129.818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.060 hours/ns, 7.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.69 | 129.69 | 129.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.084699 | 0.084699 | 0.084699 | 0.0 | 0.07 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419 ave 4419 max 4419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135191 ave 135191 max 135191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270382 ave 270382 max 270382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270382 Ave neighs/atom = 135.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.35923256023, Press = -0.0362833830164104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -13496.048 -13496.048 -13565.135 -13565.135 267.37441 267.37441 31889.559 31889.559 2209.2081 2209.2081 348000 -13491.721 -13491.721 -13564.653 -13564.653 282.25219 282.25219 31916.789 31916.789 131.21404 131.21404 Loop time of 131.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.391 hours/ns, 7.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.89 | 130.89 | 130.89 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085077 | 0.085077 | 0.085077 | 0.0 | 0.06 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135340 ave 135340 max 135340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270680 ave 270680 max 270680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270680 Ave neighs/atom = 135.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.35318534549, Press = -0.233155632435976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -13491.721 -13491.721 -13564.653 -13564.653 282.25219 282.25219 31916.789 31916.789 131.21404 131.21404 349000 -13493.329 -13493.329 -13564.226 -13564.226 274.37936 274.37936 31951.298 31951.298 -2454.7649 -2454.7649 Loop time of 129.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.873 hours/ns, 7.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.02 | 129.02 | 129.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084711 | 0.084711 | 0.084711 | 0.0 | 0.07 Other | | 0.01185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135283 ave 135283 max 135283 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270566 ave 270566 max 270566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270566 Ave neighs/atom = 135.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31919.431008666 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0