# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.889850109815598*${_u_distance} variable latticeconst_converted equal 3.889850109815598*1 lattice bcc ${latticeconst_converted} lattice bcc 3.8898501098156 Lattice spacing in x,y,z = 3.88985 3.88985 3.88985 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (38.8985 38.8985 38.8985) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0102432 secs variable mass_converted equal 6.941*${_u_mass} variable mass_converted equal 6.941*1 # specify which KIM Model to use pair_style eim pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Li Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31 mass 1 ${mass_converted} mass 1 6.941 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 58857.0648024093 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58857.0648024093/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58857.0648024093/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 58857.0648024093/(1*1*${_u_distance}) variable V0_metal equal 58857.0648024093/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 58857.0648024093*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 58857.0648024093 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.0637 ghost atom cutoff = 9.0637 binsize = 4.53185, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3265.6672 -3265.6672 -3351.7502 -3351.7502 333.15 333.15 58857.065 58857.065 1562.2014 1562.2014 1000 -3178.7532 -3178.7532 -3264.3193 -3264.3193 331.14956 331.14956 59864.147 59864.147 -732.88671 -732.88671 Loop time of 11.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 7.496 ns/day, 3.202 hours/ns, 86.762 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.338 | 11.338 | 11.338 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043976 | 0.043976 | 0.043976 | 0.0 | 0.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13318 | 0.13318 | 0.13318 | 0.0 | 1.16 Other | | 0.01094 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3178.7532 -3178.7532 -3264.3193 -3264.3193 331.14956 331.14956 59864.147 59864.147 -732.88671 -732.88671 2000 -3175.8335 -3175.8335 -3262.6814 -3262.6814 336.11035 336.11035 59609.189 59609.189 413.79941 413.79941 Loop time of 12.8352 on 1 procs for 1000 steps with 2000 atoms Performance: 6.731 ns/day, 3.565 hours/ns, 77.911 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.511 | 12.511 | 12.511 | 0.0 | 97.47 Neigh | 0.054909 | 0.054909 | 0.054909 | 0.0 | 0.43 Comm | 0.075614 | 0.075614 | 0.075614 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16338 | 0.16338 | 0.16338 | 0.0 | 1.27 Other | | 0.03063 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110863 ave 110863 max 110863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110863 Ave neighs/atom = 55.4315 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3175.8335 -3175.8335 -3262.6814 -3262.6814 336.11035 336.11035 59609.189 59609.189 413.79941 413.79941 3000 -3180.7683 -3180.7683 -3265.3728 -3265.3728 327.42836 327.42836 59789.515 59789.515 -322.68514 -322.68514 Loop time of 13.1987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.546 ns/day, 3.666 hours/ns, 75.765 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.947 | 12.947 | 12.947 | 0.0 | 98.10 Neigh | 0.090663 | 0.090663 | 0.090663 | 0.0 | 0.69 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 0.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.94 Other | | 0.01056 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110610 ave 110610 max 110610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110610 Ave neighs/atom = 55.305 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3180.7683 -3180.7683 -3265.3728 -3265.3728 327.42836 327.42836 59789.515 59789.515 -322.68514 -322.68514 4000 -3175.1232 -3175.1232 -3262.6909 -3262.6909 338.89575 338.89575 59572.576 59572.576 670.91483 670.91483 Loop time of 12.8411 on 1 procs for 1000 steps with 2000 atoms Performance: 6.728 ns/day, 3.567 hours/ns, 77.875 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.535 | 12.535 | 12.535 | 0.0 | 97.62 Neigh | 0.066193 | 0.066193 | 0.066193 | 0.0 | 0.52 Comm | 0.025955 | 0.025955 | 0.025955 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20322 | 0.20322 | 0.20322 | 0.0 | 1.58 Other | | 0.01045 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110740 ave 110740 max 110740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110740 Ave neighs/atom = 55.37 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3175.1232 -3175.1232 -3262.6909 -3262.6909 338.89575 338.89575 59572.576 59572.576 670.91483 670.91483 5000 -3180.3758 -3180.3758 -3266.114 -3266.114 331.8158 331.8158 59895.348 59895.348 -873.39479 -873.39479 Loop time of 13.4978 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.086 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.106 | 13.106 | 13.106 | 0.0 | 97.10 Neigh | 0.1508 | 0.1508 | 0.1508 | 0.0 | 1.12 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18462 | 0.18462 | 0.18462 | 0.0 | 1.37 Other | | 0.03067 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110604 ave 110604 max 110604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110604 Ave neighs/atom = 55.302 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 326.862174594836, Press = -821.983212363827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3180.3758 -3180.3758 -3266.114 -3266.114 331.8158 331.8158 59895.348 59895.348 -873.39479 -873.39479 6000 -3180.7202 -3180.7202 -3264.1195 -3264.1195 322.7639 322.7639 59628.803 59628.803 299.57615 299.57615 Loop time of 12.8223 on 1 procs for 1000 steps with 2000 atoms Performance: 6.738 ns/day, 3.562 hours/ns, 77.989 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.475 | 12.475 | 12.475 | 0.0 | 97.29 Neigh | 0.14472 | 0.14472 | 0.14472 | 0.0 | 1.13 Comm | 0.065711 | 0.065711 | 0.065711 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10654 | 0.10654 | 0.10654 | 0.0 | 0.83 Other | | 0.0307 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110631 ave 110631 max 110631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110631 Ave neighs/atom = 55.3155 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.238079838051, Press = -30.0500326602703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3180.7202 -3180.7202 -3264.1195 -3264.1195 322.7639 322.7639 59628.803 59628.803 299.57615 299.57615 7000 -3178.2398 -3178.2398 -3264.8282 -3264.8282 335.10624 335.10624 59695.535 59695.535 6.9570187 6.9570187 Loop time of 12.3134 on 1 procs for 1000 steps with 2000 atoms Performance: 7.017 ns/day, 3.420 hours/ns, 81.212 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 97.54 Neigh | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.81 Comm | 0.065442 | 0.065442 | 0.065442 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12669 | 0.12669 | 0.12669 | 0.0 | 1.03 Other | | 0.01039 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110684 ave 110684 max 110684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110684 Ave neighs/atom = 55.342 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.892127794606, Press = -31.1857462343728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3178.2398 -3178.2398 -3264.8282 -3264.8282 335.10624 335.10624 59695.535 59695.535 6.9570187 6.9570187 8000 -3179.5353 -3179.5353 -3264.8916 -3264.8916 330.3378 330.3378 59717.075 59717.075 -112.61016 -112.61016 Loop time of 12.6151 on 1 procs for 1000 steps with 2000 atoms Performance: 6.849 ns/day, 3.504 hours/ns, 79.270 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.297 | 12.297 | 12.297 | 0.0 | 97.48 Neigh | 0.034862 | 0.034862 | 0.034862 | 0.0 | 0.28 Comm | 0.065788 | 0.065788 | 0.065788 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18654 | 0.18654 | 0.18654 | 0.0 | 1.48 Other | | 0.03069 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110547 ave 110547 max 110547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110547 Ave neighs/atom = 55.2735 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.66750607934, Press = -11.2063934193589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3179.5353 -3179.5353 -3264.8916 -3264.8916 330.3378 330.3378 59717.075 59717.075 -112.61016 -112.61016 9000 -3174.5623 -3174.5623 -3260.928 -3260.928 334.24432 334.24432 59668.6 59668.6 237.64543 237.64543 Loop time of 13.7225 on 1 procs for 1000 steps with 2000 atoms Performance: 6.296 ns/day, 3.812 hours/ns, 72.873 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 97.43 Neigh | 0.069788 | 0.069788 | 0.069788 | 0.0 | 0.51 Comm | 0.065966 | 0.065966 | 0.065966 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20645 | 0.20645 | 0.20645 | 0.0 | 1.50 Other | | 0.01056 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110565 ave 110565 max 110565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110565 Ave neighs/atom = 55.2825 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.063101015637, Press = -19.5255400151873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3174.5623 -3174.5623 -3260.928 -3260.928 334.24432 334.24432 59668.6 59668.6 237.64543 237.64543 10000 -3178.4833 -3178.4833 -3264.7522 -3264.7522 333.8697 333.8697 59880.152 59880.152 -736.37156 -736.37156 Loop time of 13.1585 on 1 procs for 1000 steps with 2000 atoms Performance: 6.566 ns/day, 3.655 hours/ns, 75.996 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.841 | 12.841 | 12.841 | 0.0 | 97.59 Neigh | 0.092626 | 0.092626 | 0.092626 | 0.0 | 0.70 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16765 | 0.16765 | 0.16765 | 0.0 | 1.27 Other | | 0.03053 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110734 ave 110734 max 110734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110734 Ave neighs/atom = 55.367 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891885164444, Press = 2.63951543907956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3178.4833 -3178.4833 -3264.7522 -3264.7522 333.8697 333.8697 59880.152 59880.152 -736.37156 -736.37156 11000 -3176.2235 -3176.2235 -3262.2699 -3262.2699 333.00862 333.00862 59603.57 59603.57 403.49478 403.49478 Loop time of 11.6254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.432 ns/day, 3.229 hours/ns, 86.018 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.292 | 11.292 | 11.292 | 0.0 | 97.13 Neigh | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.95 Comm | 0.045722 | 0.045722 | 0.045722 | 0.0 | 0.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16678 | 0.16678 | 0.16678 | 0.0 | 1.43 Other | | 0.01069 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110428 ave 110428 max 110428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110428 Ave neighs/atom = 55.214 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.953947439154, Press = -11.6452476098417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3176.2235 -3176.2235 -3262.2699 -3262.2699 333.00862 333.00862 59603.57 59603.57 403.49478 403.49478 12000 -3179.0916 -3179.0916 -3264.6826 -3264.6826 331.24629 331.24629 59790.044 59790.044 -423.41672 -423.41672 Loop time of 12.6018 on 1 procs for 1000 steps with 2000 atoms Performance: 6.856 ns/day, 3.500 hours/ns, 79.354 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.197 | 12.197 | 12.197 | 0.0 | 96.79 Neigh | 0.08068 | 0.08068 | 0.08068 | 0.0 | 0.64 Comm | 0.065729 | 0.065729 | 0.065729 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22757 | 0.22757 | 0.22757 | 0.0 | 1.81 Other | | 0.03057 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110661 ave 110661 max 110661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110661 Ave neighs/atom = 55.3305 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.218747751434, Press = -3.63468420248434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3179.0916 -3179.0916 -3264.6826 -3264.6826 331.24629 331.24629 59790.044 59790.044 -423.41672 -423.41672 13000 -3175.3401 -3175.3401 -3263.4094 -3263.4094 340.83739 340.83739 59629.451 59629.451 384.32774 384.32774 Loop time of 12.4262 on 1 procs for 1000 steps with 2000 atoms Performance: 6.953 ns/day, 3.452 hours/ns, 80.475 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 96.34 Neigh | 0.068132 | 0.068132 | 0.068132 | 0.0 | 0.55 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22963 | 0.22963 | 0.22963 | 0.0 | 1.85 Other | | 0.05061 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110589 ave 110589 max 110589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110589 Ave neighs/atom = 55.2945 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.527617991127, Press = -8.00166279903115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3175.3401 -3175.3401 -3263.4094 -3263.4094 340.83739 340.83739 59629.451 59629.451 384.32774 384.32774 14000 -3179.5556 -3179.5556 -3264.3079 -3264.3079 328.00025 328.00025 59788.324 59788.324 -433.3136 -433.3136 Loop time of 12.3805 on 1 procs for 1000 steps with 2000 atoms Performance: 6.979 ns/day, 3.439 hours/ns, 80.772 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.021 | 12.021 | 12.021 | 0.0 | 97.10 Neigh | 0.10164 | 0.10164 | 0.10164 | 0.0 | 0.82 Comm | 0.055752 | 0.055752 | 0.055752 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19111 | 0.19111 | 0.19111 | 0.0 | 1.54 Other | | 0.01058 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110704 ave 110704 max 110704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110704 Ave neighs/atom = 55.352 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.528822124958, Press = -4.21290999325596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3179.5556 -3179.5556 -3264.3079 -3264.3079 328.00025 328.00025 59788.324 59788.324 -433.3136 -433.3136 15000 -3176.3824 -3176.3824 -3263.8953 -3263.8953 338.68394 338.68394 59630.277 59630.277 370.72322 370.72322 Loop time of 12.3546 on 1 procs for 1000 steps with 2000 atoms Performance: 6.993 ns/day, 3.432 hours/ns, 80.941 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.13 | 12.13 | 12.13 | 0.0 | 98.18 Neigh | 0.061156 | 0.061156 | 0.061156 | 0.0 | 0.50 Comm | 0.045584 | 0.045584 | 0.045584 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10743 | 0.10743 | 0.10743 | 0.0 | 0.87 Other | | 0.01053 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110488 ave 110488 max 110488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110488 Ave neighs/atom = 55.244 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45411095, Press = -5.05703589619141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3176.3824 -3176.3824 -3263.8953 -3263.8953 338.68394 338.68394 59630.277 59630.277 370.72322 370.72322 16000 -3179.251 -3179.251 -3264.2681 -3264.2681 329.0248 329.0248 59825.999 59825.999 -502.96708 -502.96708 Loop time of 12.1249 on 1 procs for 1000 steps with 2000 atoms Performance: 7.126 ns/day, 3.368 hours/ns, 82.475 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.792 | 11.792 | 11.792 | 0.0 | 97.25 Neigh | 0.06994 | 0.06994 | 0.06994 | 0.0 | 0.58 Comm | 0.065784 | 0.065784 | 0.065784 | 0.0 | 0.54 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18705 | 0.18705 | 0.18705 | 0.0 | 1.54 Other | | 0.01055 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110639 ave 110639 max 110639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110639 Ave neighs/atom = 55.3195 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166332807636, Press = -3.53759760382244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3179.251 -3179.251 -3264.2681 -3264.2681 329.0248 329.0248 59825.999 59825.999 -502.96708 -502.96708 17000 -3177.6935 -3177.6935 -3262.6298 -3262.6298 328.71213 328.71213 59513.409 59513.409 816.12407 816.12407 Loop time of 12.3233 on 1 procs for 1000 steps with 2000 atoms Performance: 7.011 ns/day, 3.423 hours/ns, 81.147 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 97.80 Neigh | 0.087325 | 0.087325 | 0.087325 | 0.0 | 0.71 Comm | 0.025586 | 0.025586 | 0.025586 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14747 | 0.14747 | 0.14747 | 0.0 | 1.20 Other | | 0.01042 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110756 ave 110756 max 110756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110756 Ave neighs/atom = 55.378 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.118375293867, Press = -4.26972762109971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3177.6935 -3177.6935 -3262.6298 -3262.6298 328.71213 328.71213 59513.409 59513.409 816.12407 816.12407 18000 -3177.8507 -3177.8507 -3265.8851 -3265.8851 340.70242 340.70242 59973.546 59973.546 -1090.3949 -1090.3949 Loop time of 12.2501 on 1 procs for 1000 steps with 2000 atoms Performance: 7.053 ns/day, 3.403 hours/ns, 81.632 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.957 | 11.957 | 11.957 | 0.0 | 97.61 Neigh | 0.068763 | 0.068763 | 0.068763 | 0.0 | 0.56 Comm | 0.06564 | 0.06564 | 0.06564 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1276 | 0.1276 | 0.1276 | 0.0 | 1.04 Other | | 0.03067 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110788 ave 110788 max 110788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110788 Ave neighs/atom = 55.394 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901745263771, Press = -4.23201658154004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3177.8507 -3177.8507 -3265.8851 -3265.8851 340.70242 340.70242 59973.546 59973.546 -1090.3949 -1090.3949 19000 -3176.6115 -3176.6115 -3263.3466 -3263.3466 335.67372 335.67372 59584.897 59584.897 559.20465 559.20465 Loop time of 12.316 on 1 procs for 1000 steps with 2000 atoms Performance: 7.015 ns/day, 3.421 hours/ns, 81.195 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.964 | 11.964 | 11.964 | 0.0 | 97.14 Neigh | 0.067739 | 0.067739 | 0.067739 | 0.0 | 0.55 Comm | 0.045996 | 0.045996 | 0.045996 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20741 | 0.20741 | 0.20741 | 0.0 | 1.68 Other | | 0.03052 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110753 ave 110753 max 110753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110753 Ave neighs/atom = 55.3765 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.820122128187, Press = -2.51675631040186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3176.6115 -3176.6115 -3263.3466 -3263.3466 335.67372 335.67372 59584.897 59584.897 559.20465 559.20465 20000 -3175.6665 -3175.6665 -3263.7437 -3263.7437 340.8679 340.8679 59805.509 59805.509 -326.88867 -326.88867 Loop time of 12.2991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.025 ns/day, 3.416 hours/ns, 81.307 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.001 | 12.001 | 12.001 | 0.0 | 97.57 Neigh | 0.095926 | 0.095926 | 0.095926 | 0.0 | 0.78 Comm | 0.065438 | 0.065438 | 0.065438 | 0.0 | 0.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12638 | 0.12638 | 0.12638 | 0.0 | 1.03 Other | | 0.01062 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110637 ave 110637 max 110637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110637 Ave neighs/atom = 55.3185 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.707849857778, Press = -3.1553789071668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3175.6665 -3175.6665 -3263.7437 -3263.7437 340.8679 340.8679 59805.509 59805.509 -326.88867 -326.88867 21000 -3179.0425 -3179.0425 -3263.7459 -3263.7459 327.81087 327.81087 59608.317 59608.317 412.2549 412.2549 Loop time of 12.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.077 ns/day, 3.391 hours/ns, 81.908 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.883 | 11.883 | 11.883 | 0.0 | 97.34 Neigh | 0.12167 | 0.12167 | 0.12167 | 0.0 | 1.00 Comm | 0.045366 | 0.045366 | 0.045366 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14764 | 0.14764 | 0.14764 | 0.0 | 1.21 Other | | 0.01059 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110808 ave 110808 max 110808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110808 Ave neighs/atom = 55.404 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900580493669, Press = -3.0509922187021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3179.0425 -3179.0425 -3263.7459 -3263.7459 327.81087 327.81087 59608.317 59608.317 412.2549 412.2549 22000 -3175.5512 -3175.5512 -3262.3978 -3262.3978 336.10562 336.10562 59844.831 59844.831 -549.53419 -549.53419 Loop time of 12.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 6.972 ns/day, 3.442 hours/ns, 80.700 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 97.97 Neigh | 0.067276 | 0.067276 | 0.067276 | 0.0 | 0.54 Comm | 0.045952 | 0.045952 | 0.045952 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12699 | 0.12699 | 0.12699 | 0.0 | 1.02 Other | | 0.01069 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110557 ave 110557 max 110557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110557 Ave neighs/atom = 55.2785 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.976411961821, Press = -2.46290089388174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3175.5512 -3175.5512 -3262.3978 -3262.3978 336.10562 336.10562 59844.831 59844.831 -549.53419 -549.53419 23000 -3179.1861 -3179.1861 -3265.9167 -3265.9167 335.65631 335.65631 59447.98 59447.98 1029.4407 1029.4407 Loop time of 12.3306 on 1 procs for 1000 steps with 2000 atoms Performance: 7.007 ns/day, 3.425 hours/ns, 81.099 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.037 | 12.037 | 12.037 | 0.0 | 97.62 Neigh | 0.08966 | 0.08966 | 0.08966 | 0.0 | 0.73 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 1.36 Other | | 0.01047 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110901 ave 110901 max 110901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110901 Ave neighs/atom = 55.4505 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851241237537, Press = -2.21122123940811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3179.1861 -3179.1861 -3265.9167 -3265.9167 335.65631 335.65631 59447.98 59447.98 1029.4407 1029.4407 24000 -3179.4972 -3179.4972 -3266.1152 -3266.1152 335.22042 335.22042 60051.16 60051.16 -1453.0418 -1453.0418 Loop time of 12.4374 on 1 procs for 1000 steps with 2000 atoms Performance: 6.947 ns/day, 3.455 hours/ns, 80.403 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.123 | 12.123 | 12.123 | 0.0 | 97.47 Neigh | 0.089574 | 0.089574 | 0.089574 | 0.0 | 0.72 Comm | 0.0661 | 0.0661 | 0.0661 | 0.0 | 0.53 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14802 | 0.14802 | 0.14802 | 0.0 | 1.19 Other | | 0.0106 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110443 ave 110443 max 110443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110443 Ave neighs/atom = 55.2215 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807055728278, Press = -3.146145242147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3179.4972 -3179.4972 -3266.1152 -3266.1152 335.22042 335.22042 60051.16 60051.16 -1453.0418 -1453.0418 25000 -3176.4185 -3176.4185 -3261.7514 -3261.7514 330.24691 330.24691 59629.558 59629.558 455.23987 455.23987 Loop time of 12.3297 on 1 procs for 1000 steps with 2000 atoms Performance: 7.007 ns/day, 3.425 hours/ns, 81.105 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.04 | 12.04 | 12.04 | 0.0 | 97.65 Neigh | 0.065751 | 0.065751 | 0.065751 | 0.0 | 0.53 Comm | 0.025633 | 0.025633 | 0.025633 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18724 | 0.18724 | 0.18724 | 0.0 | 1.52 Other | | 0.01065 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110669 ave 110669 max 110669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110669 Ave neighs/atom = 55.3345 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667019241494, Press = -1.5535723891509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3176.4185 -3176.4185 -3261.7514 -3261.7514 330.24691 330.24691 59629.558 59629.558 455.23987 455.23987 26000 -3180.1467 -3180.1467 -3266.2316 -3266.2316 333.15749 333.15749 59785.582 59785.582 -428.283 -428.283 Loop time of 10.9992 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.916 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.705 | 10.705 | 10.705 | 0.0 | 97.33 Neigh | 0.090456 | 0.090456 | 0.090456 | 0.0 | 0.82 Comm | 0.045548 | 0.045548 | 0.045548 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14734 | 0.14734 | 0.14734 | 0.0 | 1.34 Other | | 0.01044 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110677 ave 110677 max 110677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110677 Ave neighs/atom = 55.3385 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679167319542, Press = -2.55394571897573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3180.1467 -3180.1467 -3266.2316 -3266.2316 333.15749 333.15749 59785.582 59785.582 -428.283 -428.283 27000 -3176.0579 -3176.0579 -3263.4512 -3263.4512 338.22111 338.22111 59627.466 59627.466 358.34227 358.34227 Loop time of 10.9812 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.065 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.04 Neigh | 0.098961 | 0.098961 | 0.098961 | 0.0 | 0.90 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18816 | 0.18816 | 0.18816 | 0.0 | 1.71 Other | | 0.01229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110548 ave 110548 max 110548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110548 Ave neighs/atom = 55.274 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.642889203063, Press = -1.51311895279385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3176.0579 -3176.0579 -3263.4512 -3263.4512 338.22111 338.22111 59627.466 59627.466 358.34227 358.34227 28000 -3181.0091 -3181.0091 -3264.2865 -3264.2865 322.29216 322.29216 59854.926 59854.926 -708.70744 -708.70744 Loop time of 11.2374 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.122 hours/ns, 88.989 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 97.14 Neigh | 0.096954 | 0.096954 | 0.096954 | 0.0 | 0.86 Comm | 0.025752 | 0.025752 | 0.025752 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18827 | 0.18827 | 0.18827 | 0.0 | 1.68 Other | | 0.01034 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110527 ave 110527 max 110527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110527 Ave neighs/atom = 55.2635 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.558339123217, Press = -3.13505171900592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3181.0091 -3181.0091 -3264.2865 -3264.2865 322.29216 322.29216 59854.926 59854.926 -708.70744 -708.70744 29000 -3175.363 -3175.363 -3261.8938 -3261.8938 334.88319 334.88319 59540.92 59540.92 764.63248 764.63248 Loop time of 11.2267 on 1 procs for 1000 steps with 2000 atoms Performance: 7.696 ns/day, 3.119 hours/ns, 89.074 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 97.38 Neigh | 0.068791 | 0.068791 | 0.068791 | 0.0 | 0.61 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 1.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088475 | 0.088475 | 0.088475 | 0.0 | 0.79 Other | | 0.0107 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110775 ave 110775 max 110775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110775 Ave neighs/atom = 55.3875 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.523700047909, Press = -0.233948926100682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3175.363 -3175.363 -3261.8938 -3261.8938 334.88319 334.88319 59540.92 59540.92 764.63248 764.63248 30000 -3181.2447 -3181.2447 -3264.1171 -3264.1171 320.725 320.725 59729.637 59729.637 -108.05467 -108.05467 Loop time of 11.5899 on 1 procs for 1000 steps with 2000 atoms Performance: 7.455 ns/day, 3.219 hours/ns, 86.282 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 96.34 Neigh | 0.13032 | 0.13032 | 0.13032 | 0.0 | 1.12 Comm | 0.045527 | 0.045527 | 0.045527 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19767 | 0.19767 | 0.19767 | 0.0 | 1.71 Other | | 0.05049 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110659 ave 110659 max 110659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110659 Ave neighs/atom = 55.3295 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.4625063802, Press = -2.13021594248865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3181.2447 -3181.2447 -3264.1171 -3264.1171 320.725 320.725 59729.637 59729.637 -108.05467 -108.05467 31000 -3177.1498 -3177.1498 -3262.2212 -3262.2212 329.2353 329.2353 59685.841 59685.841 160.95982 160.95982 Loop time of 11.2286 on 1 procs for 1000 steps with 2000 atoms Performance: 7.695 ns/day, 3.119 hours/ns, 89.059 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 97.23 Neigh | 0.047277 | 0.047277 | 0.047277 | 0.0 | 0.42 Comm | 0.065045 | 0.065045 | 0.065045 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16812 | 0.16812 | 0.16812 | 0.0 | 1.50 Other | | 0.03071 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110731 ave 110731 max 110731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110731 Ave neighs/atom = 55.3655 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.433947909277, Press = -1.2160029554921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3177.1498 -3177.1498 -3262.2212 -3262.2212 329.2353 329.2353 59685.841 59685.841 160.95982 160.95982 32000 -3179.3611 -3179.3611 -3266.1581 -3266.1581 335.91332 335.91332 59715.518 59715.518 -48.871156 -48.871156 Loop time of 11.0778 on 1 procs for 1000 steps with 2000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.271 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 97.29 Neigh | 0.074853 | 0.074853 | 0.074853 | 0.0 | 0.68 Comm | 0.086628 | 0.086628 | 0.086628 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12829 | 0.12829 | 0.12829 | 0.0 | 1.16 Other | | 0.01067 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110612 ave 110612 max 110612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110612 Ave neighs/atom = 55.306 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.423484922355, Press = -1.99991951566836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3179.3611 -3179.3611 -3266.1581 -3266.1581 335.91332 335.91332 59715.518 59715.518 -48.871156 -48.871156 33000 -3175.9715 -3175.9715 -3262.3941 -3262.3941 334.4644 334.4644 59754.459 59754.459 -156.58807 -156.58807 Loop time of 11.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.417 ns/day, 3.236 hours/ns, 85.845 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.454 | 11.454 | 11.454 | 0.0 | 98.33 Neigh | 0.041573 | 0.041573 | 0.041573 | 0.0 | 0.36 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11724 | 0.11724 | 0.11724 | 0.0 | 1.01 Other | | 0.01055 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110840 ave 110840 max 110840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110840 Ave neighs/atom = 55.42 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.418577171664, Press = -0.384074295177473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3175.9715 -3175.9715 -3262.3941 -3262.3941 334.4644 334.4644 59754.459 59754.459 -156.58807 -156.58807 34000 -3181.0911 -3181.0911 -3264.8627 -3264.8627 324.20476 324.20476 59617.315 59617.315 376.30332 376.30332 Loop time of 10.2987 on 1 procs for 1000 steps with 2000 atoms Performance: 8.389 ns/day, 2.861 hours/ns, 97.099 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.05 | 10.05 | 10.05 | 0.0 | 97.59 Neigh | 0.064797 | 0.064797 | 0.064797 | 0.0 | 0.63 Comm | 0.065782 | 0.065782 | 0.065782 | 0.0 | 0.64 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 1.04 Other | | 0.01054 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110736 ave 110736 max 110736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110736 Ave neighs/atom = 55.368 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.43413876504, Press = -2.85641718532421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3181.0911 -3181.0911 -3264.8627 -3264.8627 324.20476 324.20476 59617.315 59617.315 376.30332 376.30332 35000 -3177.7919 -3177.7919 -3262.462 -3262.462 327.68206 327.68206 59803.506 59803.506 -439.86252 -439.86252 Loop time of 8.96963 on 1 procs for 1000 steps with 2000 atoms Performance: 9.633 ns/day, 2.492 hours/ns, 111.487 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7665 | 8.7665 | 8.7665 | 0.0 | 97.74 Neigh | 0.040909 | 0.040909 | 0.040909 | 0.0 | 0.46 Comm | 0.045158 | 0.045158 | 0.045158 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10666 | 0.10666 | 0.10666 | 0.0 | 1.19 Other | | 0.01035 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110567 ave 110567 max 110567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110567 Ave neighs/atom = 55.2835 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.377291474047, Press = -0.447258933396666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3177.7919 -3177.7919 -3262.462 -3262.462 327.68206 327.68206 59803.506 59803.506 -439.86252 -439.86252 36000 -3180.5865 -3180.5865 -3265.1592 -3265.1592 327.30491 327.30491 59575.382 59575.382 426.93321 426.93321 Loop time of 8.6038 on 1 procs for 1000 steps with 2000 atoms Performance: 10.042 ns/day, 2.390 hours/ns, 116.228 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.358 | 8.358 | 8.358 | 0.0 | 97.14 Neigh | 0.061611 | 0.061611 | 0.061611 | 0.0 | 0.72 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14876 | 0.14876 | 0.14876 | 0.0 | 1.73 Other | | 0.01039 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110735 ave 110735 max 110735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110735 Ave neighs/atom = 55.3675 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.35885947179, Press = -2.04025052820481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3180.5865 -3180.5865 -3265.1592 -3265.1592 327.30491 327.30491 59575.382 59575.382 426.93321 426.93321 37000 -3178.2172 -3178.2172 -3263.1157 -3263.1157 328.5657 328.5657 59801.528 59801.528 -431.45289 -431.45289 Loop time of 9.15289 on 1 procs for 1000 steps with 2000 atoms Performance: 9.440 ns/day, 2.542 hours/ns, 109.255 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8482 | 8.8482 | 8.8482 | 0.0 | 96.67 Neigh | 0.08961 | 0.08961 | 0.08961 | 0.0 | 0.98 Comm | 0.026357 | 0.026357 | 0.026357 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 1.73 Other | | 0.03057 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110605 ave 110605 max 110605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110605 Ave neighs/atom = 55.3025 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.396556542137, Press = -1.01236849805801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3178.2172 -3178.2172 -3263.1157 -3263.1157 328.5657 328.5657 59801.528 59801.528 -431.45289 -431.45289 38000 -3176.7575 -3176.7575 -3264.9835 -3264.9835 341.4436 341.4436 59609.284 59609.284 448.27571 448.27571 Loop time of 10.863 on 1 procs for 1000 steps with 2000 atoms Performance: 7.954 ns/day, 3.018 hours/ns, 92.055 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.596 | 10.596 | 10.596 | 0.0 | 97.54 Neigh | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.95 Comm | 0.025438 | 0.025438 | 0.025438 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.18 Other | | 0.01044 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110597 ave 110597 max 110597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110597 Ave neighs/atom = 55.2985 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.430856920301, Press = -1.25704404437067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3176.7575 -3176.7575 -3264.9835 -3264.9835 341.4436 341.4436 59609.284 59609.284 448.27571 448.27571 39000 -3180.9741 -3180.9741 -3264.777 -3264.777 324.32564 324.32564 59860.825 59860.825 -646.35959 -646.35959 Loop time of 10.1873 on 1 procs for 1000 steps with 2000 atoms Performance: 8.481 ns/day, 2.830 hours/ns, 98.161 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9591 | 9.9591 | 9.9591 | 0.0 | 97.76 Neigh | 0.044311 | 0.044311 | 0.044311 | 0.0 | 0.43 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 1.46 Other | | 0.01037 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110658 ave 110658 max 110658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110658 Ave neighs/atom = 55.329 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.445793467367, Press = -1.34080118810508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3180.9741 -3180.9741 -3264.777 -3264.777 324.32564 324.32564 59860.825 59860.825 -646.35959 -646.35959 40000 -3175.6037 -3175.6037 -3262.4639 -3262.4639 336.15804 336.15804 59438.836 59438.836 1251.6633 1251.6633 Loop time of 9.77645 on 1 procs for 1000 steps with 2000 atoms Performance: 8.838 ns/day, 2.716 hours/ns, 102.287 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4245 | 9.4245 | 9.4245 | 0.0 | 96.40 Neigh | 0.11209 | 0.11209 | 0.11209 | 0.0 | 1.15 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20337 | 0.20337 | 0.20337 | 0.0 | 2.08 Other | | 0.01034 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110897 ave 110897 max 110897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110897 Ave neighs/atom = 55.4485 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.428802921213, Press = -1.13188801474121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3175.6037 -3175.6037 -3262.4639 -3262.4639 336.15804 336.15804 59438.836 59438.836 1251.6633 1251.6633 41000 -3179.3548 -3179.3548 -3265.7857 -3265.7857 334.49648 334.49648 59874.433 59874.433 -743.20636 -743.20636 Loop time of 9.08208 on 1 procs for 1000 steps with 2000 atoms Performance: 9.513 ns/day, 2.523 hours/ns, 110.107 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8421 | 8.8421 | 8.8421 | 0.0 | 97.36 Neigh | 0.054936 | 0.054936 | 0.054936 | 0.0 | 0.60 Comm | 0.065726 | 0.065726 | 0.065726 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 1.20 Other | | 0.01029 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110574 ave 110574 max 110574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110574 Ave neighs/atom = 55.287 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.484255254169, Press = -1.34191025243327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3179.3548 -3179.3548 -3265.7857 -3265.7857 334.49648 334.49648 59874.433 59874.433 -743.20636 -743.20636 42000 -3180.7758 -3180.7758 -3264.1046 -3264.1046 322.49113 322.49113 59566.153 59566.153 511.26174 511.26174 Loop time of 7.99729 on 1 procs for 1000 steps with 2000 atoms Performance: 10.804 ns/day, 2.221 hours/ns, 125.042 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8369 | 7.8369 | 7.8369 | 0.0 | 97.99 Neigh | 0.037024 | 0.037024 | 0.037024 | 0.0 | 0.46 Comm | 0.025016 | 0.025016 | 0.025016 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087971 | 0.087971 | 0.087971 | 0.0 | 1.10 Other | | 0.01033 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110779 ave 110779 max 110779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110779 Ave neighs/atom = 55.3895 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.513736880855, Press = -0.787406468424968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3180.7758 -3180.7758 -3264.1046 -3264.1046 322.49113 322.49113 59566.153 59566.153 511.26174 511.26174 43000 -3176.8737 -3176.8737 -3262.7038 -3262.7038 332.1715 332.1715 59806.529 59806.529 -491.36541 -491.36541 Loop time of 9.48465 on 1 procs for 1000 steps with 2000 atoms Performance: 9.109 ns/day, 2.635 hours/ns, 105.434 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2106 | 9.2106 | 9.2106 | 0.0 | 97.11 Neigh | 0.068862 | 0.068862 | 0.068862 | 0.0 | 0.73 Comm | 0.025464 | 0.025464 | 0.025464 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 1.78 Other | | 0.0105 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110474 ave 110474 max 110474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110474 Ave neighs/atom = 55.237 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.46283855975, Press = -1.47781019787057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3176.8737 -3176.8737 -3262.7038 -3262.7038 332.1715 332.1715 59806.529 59806.529 -491.36541 -491.36541 44000 -3180.353 -3180.353 -3266.0231 -3266.0231 331.55193 331.55193 59570.957 59570.957 509.85537 509.85537 Loop time of 8.23636 on 1 procs for 1000 steps with 2000 atoms Performance: 10.490 ns/day, 2.288 hours/ns, 121.413 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9913 | 7.9913 | 7.9913 | 0.0 | 97.02 Neigh | 0.041552 | 0.041552 | 0.041552 | 0.0 | 0.50 Comm | 0.045392 | 0.045392 | 0.045392 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.55 Other | | 0.03032 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110910 ave 110910 max 110910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110910 Ave neighs/atom = 55.455 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.44172525955, Press = -0.292308067040977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3180.353 -3180.353 -3266.0231 -3266.0231 331.55193 331.55193 59570.957 59570.957 509.85537 509.85537 45000 -3174.3306 -3174.3306 -3264.2962 -3264.2962 348.17619 348.17619 59825.694 59825.694 -501.66288 -501.66288 Loop time of 9.42978 on 1 procs for 1000 steps with 2000 atoms Performance: 9.162 ns/day, 2.619 hours/ns, 106.047 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1467 | 9.1467 | 9.1467 | 0.0 | 97.00 Neigh | 0.069396 | 0.069396 | 0.069396 | 0.0 | 0.74 Comm | 0.025299 | 0.025299 | 0.025299 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17791 | 0.17791 | 0.17791 | 0.0 | 1.89 Other | | 0.01041 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110483 ave 110483 max 110483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110483 Ave neighs/atom = 55.2415 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.441997446469, Press = -1.84702744732369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3174.3306 -3174.3306 -3264.2962 -3264.2962 348.17619 348.17619 59825.694 59825.694 -501.66288 -501.66288 46000 -3179.0572 -3179.0572 -3266.1438 -3266.1438 337.03411 337.03411 59661.473 59661.473 173.5195 173.5195 Loop time of 10.8979 on 1 procs for 1000 steps with 2000 atoms Performance: 7.928 ns/day, 3.027 hours/ns, 91.761 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 96.59 Neigh | 0.10687 | 0.10687 | 0.10687 | 0.0 | 0.98 Comm | 0.065069 | 0.065069 | 0.065069 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18892 | 0.18892 | 0.18892 | 0.0 | 1.73 Other | | 0.01051 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110777 ave 110777 max 110777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110777 Ave neighs/atom = 55.3885 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.478945893579, Press = -0.37873501833138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3179.0572 -3179.0572 -3266.1438 -3266.1438 337.03411 337.03411 59661.473 59661.473 173.5195 173.5195 47000 -3175.9337 -3175.9337 -3261.8218 -3261.8218 332.39551 332.39551 59720.412 59720.412 -33.505166 -33.505166 Loop time of 8.04911 on 1 procs for 1000 steps with 2000 atoms Performance: 10.734 ns/day, 2.236 hours/ns, 124.237 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8504 | 7.8504 | 7.8504 | 0.0 | 97.53 Neigh | 0.054374 | 0.054374 | 0.054374 | 0.0 | 0.68 Comm | 0.045872 | 0.045872 | 0.045872 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0881 | 0.0881 | 0.0881 | 0.0 | 1.09 Other | | 0.01033 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110544 ave 110544 max 110544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110544 Ave neighs/atom = 55.272 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.491146681185, Press = -1.24472069212173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3175.9337 -3175.9337 -3261.8218 -3261.8218 332.39551 332.39551 59720.412 59720.412 -33.505166 -33.505166 48000 -3180.8446 -3180.8446 -3266.5454 -3266.5454 331.67091 331.67091 59668.383 59668.383 37.548838 37.548838 Loop time of 9.64532 on 1 procs for 1000 steps with 2000 atoms Performance: 8.958 ns/day, 2.679 hours/ns, 103.677 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3771 | 9.3771 | 9.3771 | 0.0 | 97.22 Neigh | 0.063992 | 0.063992 | 0.063992 | 0.0 | 0.66 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 1.75 Other | | 0.01043 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110801 ave 110801 max 110801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110801 Ave neighs/atom = 55.4005 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.459664604767, Press = -0.523184466429781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3180.8446 -3180.8446 -3266.5454 -3266.5454 331.67091 331.67091 59668.383 59668.383 37.548838 37.548838 49000 -3176.9877 -3176.9877 -3262.4312 -3262.4312 330.67539 330.67539 59724.092 59724.092 -6.0323178 -6.0323178 Loop time of 9.11647 on 1 procs for 1000 steps with 2000 atoms Performance: 9.477 ns/day, 2.532 hours/ns, 109.692 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8855 | 8.8855 | 8.8855 | 0.0 | 97.47 Neigh | 0.067148 | 0.067148 | 0.067148 | 0.0 | 0.74 Comm | 0.045323 | 0.045323 | 0.045323 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088157 | 0.088157 | 0.088157 | 0.0 | 0.97 Other | | 0.03032 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110621 ave 110621 max 110621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110621 Ave neighs/atom = 55.3105 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.430231293413, Press = -1.50854068072759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3176.9877 -3176.9877 -3262.4312 -3262.4312 330.67539 330.67539 59724.092 59724.092 -6.0323178 -6.0323178 50000 -3176.4104 -3176.4104 -3261.573 -3261.573 329.58817 329.58817 59751.196 59751.196 -38.2636 -38.2636 Loop time of 10.6247 on 1 procs for 1000 steps with 2000 atoms Performance: 8.132 ns/day, 2.951 hours/ns, 94.120 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 97.23 Neigh | 0.090258 | 0.090258 | 0.090258 | 0.0 | 0.85 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16795 | 0.16795 | 0.16795 | 0.0 | 1.58 Other | | 0.01037 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110810 ave 110810 max 110810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110810 Ave neighs/atom = 55.405 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.427471326781, Press = 0.527154057496014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3176.4104 -3176.4104 -3261.573 -3261.573 329.58817 329.58817 59751.196 59751.196 -38.2636 -38.2636 51000 -3179.4844 -3179.4844 -3266.7786 -3266.7786 337.83771 337.83771 59649.368 59649.368 217.26651 217.26651 Loop time of 9.41504 on 1 procs for 1000 steps with 2000 atoms Performance: 9.177 ns/day, 2.615 hours/ns, 106.213 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1244 | 9.1244 | 9.1244 | 0.0 | 96.91 Neigh | 0.06677 | 0.06677 | 0.06677 | 0.0 | 0.71 Comm | 0.025439 | 0.025439 | 0.025439 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18801 | 0.18801 | 0.18801 | 0.0 | 2.00 Other | | 0.01044 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110499 ave 110499 max 110499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110499 Ave neighs/atom = 55.2495 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.495919918869, Press = -1.6088244652498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3179.4844 -3179.4844 -3266.7786 -3266.7786 337.83771 337.83771 59649.368 59649.368 217.26651 217.26651 52000 -3176.7166 -3176.7166 -3262.707 -3262.707 332.79163 332.79163 59747.214 59747.214 -237.04911 -237.04911 Loop time of 9.06252 on 1 procs for 1000 steps with 2000 atoms Performance: 9.534 ns/day, 2.517 hours/ns, 110.345 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8129 | 8.8129 | 8.8129 | 0.0 | 97.25 Neigh | 0.055783 | 0.055783 | 0.055783 | 0.0 | 0.62 Comm | 0.04497 | 0.04497 | 0.04497 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13834 | 0.13834 | 0.13834 | 0.0 | 1.53 Other | | 0.01047 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110630 ave 110630 max 110630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110630 Ave neighs/atom = 55.315 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.53892900633, Press = -0.473668265296032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3176.7166 -3176.7166 -3262.707 -3262.707 332.79163 332.79163 59747.214 59747.214 -237.04911 -237.04911 53000 -3175.4302 -3175.4302 -3263.2367 -3263.2367 339.81995 339.81995 59667.957 59667.957 196.47031 196.47031 Loop time of 9.87013 on 1 procs for 1000 steps with 2000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.316 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5849 | 9.5849 | 9.5849 | 0.0 | 97.11 Neigh | 0.061971 | 0.061971 | 0.061971 | 0.0 | 0.63 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16753 | 0.16753 | 0.16753 | 0.0 | 1.70 Other | | 0.01042 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110562 ave 110562 max 110562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110562 Ave neighs/atom = 55.281 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.567561739905, Press = -1.12714569680627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3175.4302 -3175.4302 -3263.2367 -3263.2367 339.81995 339.81995 59667.957 59667.957 196.47031 196.47031 54000 -3176.9314 -3176.9314 -3263.7864 -3263.7864 336.13753 336.13753 59819.007 59819.007 -520.16227 -520.16227 Loop time of 9.16605 on 1 procs for 1000 steps with 2000 atoms Performance: 9.426 ns/day, 2.546 hours/ns, 109.098 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9036 | 8.9036 | 8.9036 | 0.0 | 97.14 Neigh | 0.077819 | 0.077819 | 0.077819 | 0.0 | 0.85 Comm | 0.04516 | 0.04516 | 0.04516 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 1.40 Other | | 0.01069 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110543 ave 110543 max 110543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110543 Ave neighs/atom = 55.2715 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.507979084808, Press = -0.481680502774184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3176.9314 -3176.9314 -3263.7864 -3263.7864 336.13753 336.13753 59819.007 59819.007 -520.16227 -520.16227 55000 -3179.1177 -3179.1177 -3265.5314 -3265.5314 334.43 334.43 59477.147 59477.147 949.13273 949.13273 Loop time of 10.4296 on 1 procs for 1000 steps with 2000 atoms Performance: 8.284 ns/day, 2.897 hours/ns, 95.881 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.099 | 10.099 | 10.099 | 0.0 | 96.83 Neigh | 0.12679 | 0.12679 | 0.12679 | 0.0 | 1.22 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14788 | 0.14788 | 0.14788 | 0.0 | 1.42 Other | | 0.03055 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110882 ave 110882 max 110882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110882 Ave neighs/atom = 55.441 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.529067817843, Press = -1.593720695669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3179.1177 -3179.1177 -3265.5314 -3265.5314 334.43 334.43 59477.147 59477.147 949.13273 949.13273 56000 -3173.5096 -3173.5096 -3261.3024 -3261.3024 339.76724 339.76724 59917.262 59917.262 -826.57266 -826.57266 Loop time of 9.84149 on 1 procs for 1000 steps with 2000 atoms Performance: 8.779 ns/day, 2.734 hours/ns, 101.611 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4283 | 9.4283 | 9.4283 | 0.0 | 95.80 Neigh | 0.068289 | 0.068289 | 0.068289 | 0.0 | 0.69 Comm | 0.065616 | 0.065616 | 0.065616 | 0.0 | 0.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24867 | 0.24867 | 0.24867 | 0.0 | 2.53 Other | | 0.0306 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110695 ave 110695 max 110695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110695 Ave neighs/atom = 55.3475 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.577472659357, Press = -0.163575460730339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3173.5096 -3173.5096 -3261.3024 -3261.3024 339.76724 339.76724 59917.262 59917.262 -826.57266 -826.57266 57000 -3178.4908 -3178.4908 -3262.3493 -3262.3493 324.54104 324.54104 59592.642 59592.642 572.18124 572.18124 Loop time of 10.2156 on 1 procs for 1000 steps with 2000 atoms Performance: 8.458 ns/day, 2.838 hours/ns, 97.889 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9479 | 9.9479 | 9.9479 | 0.0 | 97.38 Neigh | 0.085404 | 0.085404 | 0.085404 | 0.0 | 0.84 Comm | 0.025404 | 0.025404 | 0.025404 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12643 | 0.12643 | 0.12643 | 0.0 | 1.24 Other | | 0.03042 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110698 ave 110698 max 110698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110698 Ave neighs/atom = 55.349 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.625622470627, Press = -0.926887647730388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3178.4908 -3178.4908 -3262.3493 -3262.3493 324.54104 324.54104 59592.642 59592.642 572.18124 572.18124 58000 -3177.9745 -3177.9745 -3264.5162 -3264.5162 334.92525 334.92525 59802.343 59802.343 -397.42938 -397.42938 Loop time of 8.66437 on 1 procs for 1000 steps with 2000 atoms Performance: 9.972 ns/day, 2.407 hours/ns, 115.415 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4593 | 8.4593 | 8.4593 | 0.0 | 97.63 Neigh | 0.060787 | 0.060787 | 0.060787 | 0.0 | 0.70 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 1.25 Other | | 0.01047 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110776 ave 110776 max 110776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110776 Ave neighs/atom = 55.388 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.65377209766, Press = -0.399152511910121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3177.9745 -3177.9745 -3264.5162 -3264.5162 334.92525 334.92525 59802.343 59802.343 -397.42938 -397.42938 59000 -3177.7063 -3177.7063 -3264.7976 -3264.7976 337.05235 337.05235 59617.035 59617.035 320.67484 320.67484 Loop time of 9.79259 on 1 procs for 1000 steps with 2000 atoms Performance: 8.823 ns/day, 2.720 hours/ns, 102.118 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5153 | 9.5153 | 9.5153 | 0.0 | 97.17 Neigh | 0.071555 | 0.071555 | 0.071555 | 0.0 | 0.73 Comm | 0.045784 | 0.045784 | 0.045784 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 1.53 Other | | 0.01051 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110772 ave 110772 max 110772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110772 Ave neighs/atom = 55.386 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.654277152702, Press = -0.877531046675923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3177.7063 -3177.7063 -3264.7976 -3264.7976 337.05235 337.05235 59617.035 59617.035 320.67484 320.67484 60000 -3177.2819 -3177.2819 -3264.4889 -3264.4889 337.50009 337.50009 59854.144 59854.144 -571.10289 -571.10289 Loop time of 9.31661 on 1 procs for 1000 steps with 2000 atoms Performance: 9.274 ns/day, 2.588 hours/ns, 107.335 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1481 | 9.1481 | 9.1481 | 0.0 | 98.19 Neigh | 0.045366 | 0.045366 | 0.045366 | 0.0 | 0.49 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087733 | 0.087733 | 0.087733 | 0.0 | 0.94 Other | | 0.01058 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110665 ave 110665 max 110665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110665 Ave neighs/atom = 55.3325 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.630838499477, Press = -0.387722733154149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3177.2819 -3177.2819 -3264.4889 -3264.4889 337.50009 337.50009 59854.144 59854.144 -571.10289 -571.10289 61000 -3177.3842 -3177.3842 -3263.3506 -3263.3506 332.69896 332.69896 59496.293 59496.293 1001.4063 1001.4063 Loop time of 9.10284 on 1 procs for 1000 steps with 2000 atoms Performance: 9.492 ns/day, 2.529 hours/ns, 109.856 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.845 | 8.845 | 8.845 | 0.0 | 97.17 Neigh | 0.074704 | 0.074704 | 0.074704 | 0.0 | 0.82 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12696 | 0.12696 | 0.12696 | 0.0 | 1.39 Other | | 0.03046 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110835 ave 110835 max 110835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110835 Ave neighs/atom = 55.4175 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.595519046655, Press = -0.755861972126308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3177.3842 -3177.3842 -3263.3506 -3263.3506 332.69896 332.69896 59496.293 59496.293 1001.4063 1001.4063 62000 -3179.5623 -3179.5623 -3266.862 -3266.862 337.85855 337.85855 59908.01 59908.01 -954.88848 -954.88848 Loop time of 9.70525 on 1 procs for 1000 steps with 2000 atoms Performance: 8.902 ns/day, 2.696 hours/ns, 103.037 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4091 | 9.4091 | 9.4091 | 0.0 | 96.95 Neigh | 0.071589 | 0.071589 | 0.071589 | 0.0 | 0.74 Comm | 0.085601 | 0.085601 | 0.085601 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12849 | 0.12849 | 0.12849 | 0.0 | 1.32 Other | | 0.01042 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110600 ave 110600 max 110600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110600 Ave neighs/atom = 55.3 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60976821918, Press = -0.518700381180702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3179.5623 -3179.5623 -3266.862 -3266.862 337.85855 337.85855 59908.01 59908.01 -954.88848 -954.88848 63000 -3175.6147 -3175.6147 -3261.1857 -3261.1857 331.16893 331.16893 59638.794 59638.794 286.77566 286.77566 Loop time of 8.63837 on 1 procs for 1000 steps with 2000 atoms Performance: 10.002 ns/day, 2.400 hours/ns, 115.763 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3153 | 8.3153 | 8.3153 | 0.0 | 96.26 Neigh | 0.08853 | 0.08853 | 0.08853 | 0.0 | 1.02 Comm | 0.045659 | 0.045659 | 0.045659 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17852 | 0.17852 | 0.17852 | 0.0 | 2.07 Other | | 0.01032 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110604 ave 110604 max 110604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110604 Ave neighs/atom = 55.302 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.63720456085, Press = -0.57445154861259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3175.6147 -3175.6147 -3261.1857 -3261.1857 331.16893 331.16893 59638.794 59638.794 286.77566 286.77566 64000 -3178.5151 -3178.5151 -3267.7218 -3267.7218 345.23914 345.23914 59731.136 59731.136 -134.71055 -134.71055 Loop time of 9.53803 on 1 procs for 1000 steps with 2000 atoms Performance: 9.058 ns/day, 2.649 hours/ns, 104.843 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2133 | 9.2133 | 9.2133 | 0.0 | 96.60 Neigh | 0.04003 | 0.04003 | 0.04003 | 0.0 | 0.42 Comm | 0.045801 | 0.045801 | 0.045801 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22833 | 0.22833 | 0.22833 | 0.0 | 2.39 Other | | 0.01054 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110725 ave 110725 max 110725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110725 Ave neighs/atom = 55.3625 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.66812915466, Press = -0.667745026663296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3178.5151 -3178.5151 -3267.7218 -3267.7218 345.23914 345.23914 59731.136 59731.136 -134.71055 -134.71055 65000 -3178.3631 -3178.3631 -3265.1211 -3265.1211 335.7628 335.7628 59639.271 59639.271 324.09679 324.09679 Loop time of 8.43122 on 1 procs for 1000 steps with 2000 atoms Performance: 10.248 ns/day, 2.342 hours/ns, 118.607 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1452 | 8.1452 | 8.1452 | 0.0 | 96.61 Neigh | 0.082487 | 0.082487 | 0.082487 | 0.0 | 0.98 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 1.99 Other | | 0.01041 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110667 ave 110667 max 110667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110667 Ave neighs/atom = 55.3335 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.729936171576, Press = -0.543548452421112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3178.3631 -3178.3631 -3265.1211 -3265.1211 335.7628 335.7628 59639.271 59639.271 324.09679 324.09679 66000 -3175.041 -3175.041 -3261.8955 -3261.8955 336.13592 336.13592 59870.046 59870.046 -609.40777 -609.40777 Loop time of 8.11982 on 1 procs for 1000 steps with 2000 atoms Performance: 10.641 ns/day, 2.256 hours/ns, 123.155 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9516 | 7.9516 | 7.9516 | 0.0 | 97.93 Neigh | 0.025128 | 0.025128 | 0.025128 | 0.0 | 0.31 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10789 | 0.10789 | 0.10789 | 0.0 | 1.33 Other | | 0.01055 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110500 ave 110500 max 110500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110500 Ave neighs/atom = 55.25 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748093716471, Press = -0.754842479718605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3175.041 -3175.041 -3261.8955 -3261.8955 336.13592 336.13592 59870.046 59870.046 -609.40777 -609.40777 67000 -3178.6226 -3178.6226 -3264.0397 -3264.0397 330.57278 330.57278 59571.582 59571.582 535.19319 535.19319 Loop time of 8.86002 on 1 procs for 1000 steps with 2000 atoms Performance: 9.752 ns/day, 2.461 hours/ns, 112.867 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5476 | 8.5476 | 8.5476 | 0.0 | 96.47 Neigh | 0.047924 | 0.047924 | 0.047924 | 0.0 | 0.54 Comm | 0.045497 | 0.045497 | 0.045497 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2086 | 0.2086 | 0.2086 | 0.0 | 2.35 Other | | 0.01042 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110850 ave 110850 max 110850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110850 Ave neighs/atom = 55.425 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744493372186, Press = -0.274110393868759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3178.6226 -3178.6226 -3264.0397 -3264.0397 330.57278 330.57278 59571.582 59571.582 535.19319 535.19319 68000 -3179.8616 -3179.8616 -3265.235 -3265.235 330.40388 330.40388 59813.346 59813.346 -510.81603 -510.81603 Loop time of 8.70787 on 1 procs for 1000 steps with 2000 atoms Performance: 9.922 ns/day, 2.419 hours/ns, 114.839 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.487 | 8.487 | 8.487 | 0.0 | 97.46 Neigh | 0.073637 | 0.073637 | 0.073637 | 0.0 | 0.85 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.29 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.11166 | 0.11166 | 0.11166 | 0.0 | 1.28 Other | | 0.01017 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110629 ave 110629 max 110629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110629 Ave neighs/atom = 55.3145 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.758981285199, Press = -0.937914534015676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3179.8616 -3179.8616 -3265.235 -3265.235 330.40388 330.40388 59813.346 59813.346 -510.81603 -510.81603 69000 -3177.5192 -3177.5192 -3263.2688 -3263.2688 331.85971 331.85971 59646.442 59646.442 319.06783 319.06783 Loop time of 8.53525 on 1 procs for 1000 steps with 2000 atoms Performance: 10.123 ns/day, 2.371 hours/ns, 117.161 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3254 | 8.3254 | 8.3254 | 0.0 | 97.54 Neigh | 0.066683 | 0.066683 | 0.066683 | 0.0 | 0.78 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10756 | 0.10756 | 0.10756 | 0.0 | 1.26 Other | | 0.01033 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110822 ave 110822 max 110822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110822 Ave neighs/atom = 55.411 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748792649019, Press = -0.173702693643714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -3177.5192 -3177.5192 -3263.2688 -3263.2688 331.85971 331.85971 59646.442 59646.442 319.06783 319.06783 70000 -3178.1309 -3178.1309 -3265.2319 -3265.2319 337.08994 337.08994 59727.289 59727.289 -156.11336 -156.11336 Loop time of 8.61657 on 1 procs for 1000 steps with 2000 atoms Performance: 10.027 ns/day, 2.393 hours/ns, 116.055 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3854 | 8.3854 | 8.3854 | 0.0 | 97.32 Neigh | 0.049952 | 0.049952 | 0.049952 | 0.0 | 0.58 Comm | 0.042212 | 0.042212 | 0.042212 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12867 | 0.12867 | 0.12867 | 0.0 | 1.49 Other | | 0.01033 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110609 ave 110609 max 110609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110609 Ave neighs/atom = 55.3045 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783478305386, Press = -0.878392194644548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -3178.1309 -3178.1309 -3265.2319 -3265.2319 337.08994 337.08994 59727.289 59727.289 -156.11336 -156.11336 71000 -3172.3572 -3172.3572 -3261.0956 -3261.0956 343.42674 343.42674 59742.769 59742.769 -5.66935 -5.66935 Loop time of 10.636 on 1 procs for 1000 steps with 2000 atoms Performance: 8.123 ns/day, 2.954 hours/ns, 94.020 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 96.54 Neigh | 0.083568 | 0.083568 | 0.083568 | 0.0 | 0.79 Comm | 0.085418 | 0.085418 | 0.085418 | 0.0 | 0.80 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16858 | 0.16858 | 0.16858 | 0.0 | 1.58 Other | | 0.03047 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110697 ave 110697 max 110697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110697 Ave neighs/atom = 55.3485 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804754449458, Press = -0.106943303587331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -3172.3572 -3172.3572 -3261.0956 -3261.0956 343.42674 343.42674 59742.769 59742.769 -5.66935 -5.66935 72000 -3178.8531 -3178.8531 -3264.0191 -3264.0191 329.60148 329.60148 59699.595 59699.595 24.956422 24.956422 Loop time of 9.58123 on 1 procs for 1000 steps with 2000 atoms Performance: 9.018 ns/day, 2.661 hours/ns, 104.371 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3308 | 9.3308 | 9.3308 | 0.0 | 97.39 Neigh | 0.046515 | 0.046515 | 0.046515 | 0.0 | 0.49 Comm | 0.085557 | 0.085557 | 0.085557 | 0.0 | 0.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.10771 | 0.10771 | 0.10771 | 0.0 | 1.12 Other | | 0.01056 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110658 ave 110658 max 110658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110658 Ave neighs/atom = 55.329 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856877069157, Press = -1.30987975097688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -3178.8531 -3178.8531 -3264.0191 -3264.0191 329.60148 329.60148 59699.595 59699.595 24.956422 24.956422 73000 -3177.6212 -3177.6212 -3264.4961 -3264.4961 336.21474 336.21474 59719.78 59719.78 -73.667883 -73.667883 Loop time of 9.10513 on 1 procs for 1000 steps with 2000 atoms Performance: 9.489 ns/day, 2.529 hours/ns, 109.828 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8279 | 8.8279 | 8.8279 | 0.0 | 96.95 Neigh | 0.053941 | 0.053941 | 0.053941 | 0.0 | 0.59 Comm | 0.025534 | 0.025534 | 0.025534 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.18737 | 0.18737 | 0.18737 | 0.0 | 2.06 Other | | 0.01037 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110789 ave 110789 max 110789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110789 Ave neighs/atom = 55.3945 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8929126961, Press = -0.0274222207815045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -3177.6212 -3177.6212 -3264.4961 -3264.4961 336.21474 336.21474 59719.78 59719.78 -73.667883 -73.667883 74000 -3181.8126 -3181.8126 -3265.0439 -3265.0439 322.11382 322.11382 59633.316 59633.316 238.55188 238.55188 Loop time of 7.94031 on 1 procs for 1000 steps with 2000 atoms Performance: 10.881 ns/day, 2.206 hours/ns, 125.940 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.746 | 7.746 | 7.746 | 0.0 | 97.55 Neigh | 0.050838 | 0.050838 | 0.050838 | 0.0 | 0.64 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10785 | 0.10785 | 0.10785 | 0.0 | 1.36 Other | | 0.01037 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110618 ave 110618 max 110618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110618 Ave neighs/atom = 55.309 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907437403996, Press = -0.737023844009471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -3181.8126 -3181.8126 -3265.0439 -3265.0439 322.11382 322.11382 59633.316 59633.316 238.55188 238.55188 75000 -3176.4444 -3176.4444 -3263.4332 -3263.4332 336.65543 336.65543 59793.31 59793.31 -300.9483 -300.9483 Loop time of 8.1117 on 1 procs for 1000 steps with 2000 atoms Performance: 10.651 ns/day, 2.253 hours/ns, 123.279 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.932 | 7.932 | 7.932 | 0.0 | 97.78 Neigh | 0.037067 | 0.037067 | 0.037067 | 0.0 | 0.46 Comm | 0.0449 | 0.0449 | 0.0449 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087467 | 0.087467 | 0.087467 | 0.0 | 1.08 Other | | 0.01026 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110760 ave 110760 max 110760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110760 Ave neighs/atom = 55.38 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88742684559, Press = -0.229192159618096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -3176.4444 -3176.4444 -3263.4332 -3263.4332 336.65543 336.65543 59793.31 59793.31 -300.9483 -300.9483 76000 -3178.4564 -3178.4564 -3263.833 -3263.833 330.41652 330.41652 59631.019 59631.019 323.4328 323.4328 Loop time of 8.65868 on 1 procs for 1000 steps with 2000 atoms Performance: 9.978 ns/day, 2.405 hours/ns, 115.491 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3509 | 8.3509 | 8.3509 | 0.0 | 96.45 Neigh | 0.083025 | 0.083025 | 0.083025 | 0.0 | 0.96 Comm | 0.045177 | 0.045177 | 0.045177 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 1.95 Other | | 0.01035 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110610 ave 110610 max 110610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110610 Ave neighs/atom = 55.305 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88747472702, Press = -0.700571246199631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -3178.4564 -3178.4564 -3263.833 -3263.833 330.41652 330.41652 59631.019 59631.019 323.4328 323.4328 77000 -3175.7818 -3175.7818 -3262.7181 -3262.7181 336.45259 336.45259 59887.357 59887.357 -595.85758 -595.85758 Loop time of 9.77765 on 1 procs for 1000 steps with 2000 atoms Performance: 8.836 ns/day, 2.716 hours/ns, 102.274 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4407 | 9.4407 | 9.4407 | 0.0 | 96.55 Neigh | 0.092482 | 0.092482 | 0.092482 | 0.0 | 0.95 Comm | 0.065619 | 0.065619 | 0.065619 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 1.52 Other | | 0.03044 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110579 ave 110579 max 110579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110579 Ave neighs/atom = 55.2895 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905777524348, Press = -0.221972027997655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -3175.7818 -3175.7818 -3262.7181 -3262.7181 336.45259 336.45259 59887.357 59887.357 -595.85758 -595.85758 78000 -3178.2827 -3178.2827 -3262.8997 -3262.8997 327.47672 327.47672 59347.321 59347.321 1584.1694 1584.1694 Loop time of 8.56393 on 1 procs for 1000 steps with 2000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.769 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.343 | 8.343 | 8.343 | 0.0 | 97.42 Neigh | 0.066603 | 0.066603 | 0.066603 | 0.0 | 0.78 Comm | 0.045097 | 0.045097 | 0.045097 | 0.0 | 0.53 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.098408 | 0.098408 | 0.098408 | 0.0 | 1.15 Other | | 0.01075 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110734 ave 110734 max 110734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110734 Ave neighs/atom = 55.367 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901321893706, Press = -0.845294480339028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -3178.2827 -3178.2827 -3262.8997 -3262.8997 327.47672 327.47672 59347.321 59347.321 1584.1694 1584.1694 79000 -3178.2188 -3178.2188 -3263.1839 -3263.1839 328.82395 328.82395 59838.41 59838.41 -627.0198 -627.0198 Loop time of 7.592 on 1 procs for 1000 steps with 2000 atoms Performance: 11.380 ns/day, 2.109 hours/ns, 131.718 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3962 | 7.3962 | 7.3962 | 0.0 | 97.42 Neigh | 0.052612 | 0.052612 | 0.052612 | 0.0 | 0.69 Comm | 0.02522 | 0.02522 | 0.02522 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10781 | 0.10781 | 0.10781 | 0.0 | 1.42 Other | | 0.01011 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110685 ave 110685 max 110685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110685 Ave neighs/atom = 55.3425 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904458731686, Press = -0.370911377839355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -3178.2188 -3178.2188 -3263.1839 -3263.1839 328.82395 328.82395 59838.41 59838.41 -627.0198 -627.0198 80000 -3173.6425 -3173.6425 -3260.9296 -3260.9296 337.81014 337.81014 59647.35 59647.35 263.89955 263.89955 Loop time of 7.79232 on 1 procs for 1000 steps with 2000 atoms Performance: 11.088 ns/day, 2.165 hours/ns, 128.331 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5472 | 7.5472 | 7.5472 | 0.0 | 96.85 Neigh | 0.042211 | 0.042211 | 0.042211 | 0.0 | 0.54 Comm | 0.045069 | 0.045069 | 0.045069 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14752 | 0.14752 | 0.14752 | 0.0 | 1.89 Other | | 0.01025 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110679 ave 110679 max 110679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110679 Ave neighs/atom = 55.3395 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.926560579144, Press = -0.407817495388243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -3173.6425 -3173.6425 -3260.9296 -3260.9296 337.81014 337.81014 59647.35 59647.35 263.89955 263.89955 81000 -3179.1587 -3179.1587 -3264.4246 -3264.4246 329.98762 329.98762 59802.099 59802.099 -465.69715 -465.69715 Loop time of 8.72799 on 1 procs for 1000 steps with 2000 atoms Performance: 9.899 ns/day, 2.424 hours/ns, 114.574 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5442 | 8.5442 | 8.5442 | 0.0 | 97.89 Neigh | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.43 Comm | 0.046421 | 0.046421 | 0.046421 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089117 | 0.089117 | 0.089117 | 0.0 | 1.02 Other | | 0.01066 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110578 ave 110578 max 110578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110578 Ave neighs/atom = 55.289 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947919777307, Press = -0.47997268867512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -3179.1587 -3179.1587 -3264.4246 -3264.4246 329.98762 329.98762 59802.099 59802.099 -465.69715 -465.69715 82000 -3183.3251 -3183.3251 -3267.1889 -3267.1889 324.56155 324.56155 59491.205 59491.205 762.08246 762.08246 Loop time of 8.03021 on 1 procs for 1000 steps with 2000 atoms Performance: 10.759 ns/day, 2.231 hours/ns, 124.530 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8159 | 7.8159 | 7.8159 | 0.0 | 97.33 Neigh | 0.050494 | 0.050494 | 0.050494 | 0.0 | 0.63 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12818 | 0.12818 | 0.12818 | 0.0 | 1.60 Other | | 0.01032 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110866 ave 110866 max 110866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110866 Ave neighs/atom = 55.433 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947091177318, Press = -0.22497103418212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -3183.3251 -3183.3251 -3267.1889 -3267.1889 324.56155 324.56155 59491.205 59491.205 762.08246 762.08246 83000 -3175.2394 -3175.2394 -3263.3526 -3263.3526 341.00702 341.00702 59960.437 59960.437 -1050.7901 -1050.7901 Loop time of 8.09399 on 1 procs for 1000 steps with 2000 atoms Performance: 10.675 ns/day, 2.248 hours/ns, 123.548 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8176 | 7.8176 | 7.8176 | 0.0 | 96.58 Neigh | 0.072334 | 0.072334 | 0.072334 | 0.0 | 0.89 Comm | 0.045582 | 0.045582 | 0.045582 | 0.0 | 0.56 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 1.83 Other | | 0.01029 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110361 ave 110361 max 110361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110361 Ave neighs/atom = 55.1805 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927334767705, Press = -0.696978134957058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -3175.2394 -3175.2394 -3263.3526 -3263.3526 341.00702 341.00702 59960.437 59960.437 -1050.7901 -1050.7901 84000 -3175.7474 -3175.7474 -3266.4092 -3266.4092 350.87067 350.87067 59615.854 59615.854 424.94841 424.94841 Loop time of 8.81248 on 1 procs for 1000 steps with 2000 atoms Performance: 9.804 ns/day, 2.448 hours/ns, 113.475 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5089 | 8.5089 | 8.5089 | 0.0 | 96.56 Neigh | 0.078172 | 0.078172 | 0.078172 | 0.0 | 0.89 Comm | 0.025602 | 0.025602 | 0.025602 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18945 | 0.18945 | 0.18945 | 0.0 | 2.15 Other | | 0.01033 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110775 ave 110775 max 110775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110775 Ave neighs/atom = 55.3875 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929831339583, Press = -0.266714779610005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -3175.7474 -3175.7474 -3266.4092 -3266.4092 350.87067 350.87067 59615.854 59615.854 424.94841 424.94841 85000 -3179.7328 -3179.7328 -3264.6141 -3264.6141 328.49917 328.49917 59768.789 59768.789 -252.85309 -252.85309 Loop time of 7.87892 on 1 procs for 1000 steps with 2000 atoms Performance: 10.966 ns/day, 2.189 hours/ns, 126.921 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.714 | 7.714 | 7.714 | 0.0 | 97.91 Neigh | 0.039319 | 0.039319 | 0.039319 | 0.0 | 0.50 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089702 | 0.089702 | 0.089702 | 0.0 | 1.14 Other | | 0.01056 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110624 ave 110624 max 110624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110624 Ave neighs/atom = 55.312 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900902924407, Press = -0.407260926198727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -3179.7328 -3179.7328 -3264.6141 -3264.6141 328.49917 328.49917 59768.789 59768.789 -252.85309 -252.85309 86000 -3178.3889 -3178.3889 -3264.5498 -3264.5498 333.45163 333.45163 59650.612 59650.612 233.74903 233.74903 Loop time of 7.69482 on 1 procs for 1000 steps with 2000 atoms Performance: 11.228 ns/day, 2.137 hours/ns, 129.958 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4997 | 7.4997 | 7.4997 | 0.0 | 97.46 Neigh | 0.031701 | 0.031701 | 0.031701 | 0.0 | 0.41 Comm | 0.044957 | 0.044957 | 0.044957 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10791 | 0.10791 | 0.10791 | 0.0 | 1.40 Other | | 0.01054 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110554 ave 110554 max 110554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110554 Ave neighs/atom = 55.277 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883440449631, Press = -0.22339370963621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -3178.3889 -3178.3889 -3264.5498 -3264.5498 333.45163 333.45163 59650.612 59650.612 233.74903 233.74903 87000 -3174.778 -3174.778 -3262.9124 -3262.9124 341.08908 341.08908 59822.038 59822.038 -384.51119 -384.51119 Loop time of 8.54411 on 1 procs for 1000 steps with 2000 atoms Performance: 10.112 ns/day, 2.373 hours/ns, 117.040 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3244 | 8.3244 | 8.3244 | 0.0 | 97.43 Neigh | 0.035345 | 0.035345 | 0.035345 | 0.0 | 0.41 Comm | 0.025503 | 0.025503 | 0.025503 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 1.73 Other | | 0.01067 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110549 ave 110549 max 110549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110549 Ave neighs/atom = 55.2745 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875861432705, Press = -0.779065893612778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -3174.778 -3174.778 -3262.9124 -3262.9124 341.08908 341.08908 59822.038 59822.038 -384.51119 -384.51119 88000 -3179.196 -3179.196 -3262.7875 -3262.7875 323.50807 323.50807 59628.413 59628.413 303.30025 303.30025 Loop time of 8.2395 on 1 procs for 1000 steps with 2000 atoms Performance: 10.486 ns/day, 2.289 hours/ns, 121.367 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9629 | 7.9629 | 7.9629 | 0.0 | 96.64 Neigh | 0.09316 | 0.09316 | 0.09316 | 0.0 | 1.13 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 1.80 Other | | 0.01012 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110891 ave 110891 max 110891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110891 Ave neighs/atom = 55.4455 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905845848309, Press = 0.287027970798581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -3179.196 -3179.196 -3262.7875 -3262.7875 323.50807 323.50807 59628.413 59628.413 303.30025 303.30025 89000 -3178.2419 -3178.2419 -3265.8311 -3265.8311 338.97922 338.97922 59712.235 59712.235 -5.6616515 -5.6616515 Loop time of 9.5877 on 1 procs for 1000 steps with 2000 atoms Performance: 9.012 ns/day, 2.663 hours/ns, 104.300 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.332 | 9.332 | 9.332 | 0.0 | 97.33 Neigh | 0.050246 | 0.050246 | 0.050246 | 0.0 | 0.52 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16853 | 0.16853 | 0.16853 | 0.0 | 1.76 Other | | 0.01047 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110796 ave 110796 max 110796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110796 Ave neighs/atom = 55.398 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918924436737, Press = -0.660018995777692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -3178.2419 -3178.2419 -3265.8311 -3265.8311 338.97922 338.97922 59712.235 59712.235 -5.6616515 -5.6616515 90000 -3178.294 -3178.294 -3264.6353 -3264.6353 334.14967 334.14967 59741.66 59741.66 -59.417715 -59.417715 Loop time of 8.81151 on 1 procs for 1000 steps with 2000 atoms Performance: 9.805 ns/day, 2.448 hours/ns, 113.488 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.616 | 8.616 | 8.616 | 0.0 | 97.78 Neigh | 0.040908 | 0.040908 | 0.040908 | 0.0 | 0.46 Comm | 0.035172 | 0.035172 | 0.035172 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088896 | 0.088896 | 0.088896 | 0.0 | 1.01 Other | | 0.03051 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110773 ave 110773 max 110773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110773 Ave neighs/atom = 55.3865 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883488179928, Press = -0.169806704432144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -3178.294 -3178.294 -3264.6353 -3264.6353 334.14967 334.14967 59741.66 59741.66 -59.417715 -59.417715 91000 -3180.1109 -3180.1109 -3264.7451 -3264.7451 327.54327 327.54327 59695.299 59695.299 -1.1580168 -1.1580168 Loop time of 8.94669 on 1 procs for 1000 steps with 2000 atoms Performance: 9.657 ns/day, 2.485 hours/ns, 111.773 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6629 | 8.6629 | 8.6629 | 0.0 | 96.83 Neigh | 0.083485 | 0.083485 | 0.083485 | 0.0 | 0.93 Comm | 0.062664 | 0.062664 | 0.062664 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12736 | 0.12736 | 0.12736 | 0.0 | 1.42 Other | | 0.01024 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110684 ave 110684 max 110684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110684 Ave neighs/atom = 55.342 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881238988888, Press = -0.490087307905801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -3180.1109 -3180.1109 -3264.7451 -3264.7451 327.54327 327.54327 59695.299 59695.299 -1.1580168 -1.1580168 92000 -3176.8473 -3176.8473 -3263.2816 -3263.2816 334.50996 334.50996 59784.644 59784.644 -290.90839 -290.90839 Loop time of 8.20829 on 1 procs for 1000 steps with 2000 atoms Performance: 10.526 ns/day, 2.280 hours/ns, 121.828 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0175 | 8.0175 | 8.0175 | 0.0 | 97.68 Neigh | 0.02579 | 0.02579 | 0.02579 | 0.0 | 0.31 Comm | 0.044857 | 0.044857 | 0.044857 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10969 | 0.10969 | 0.10969 | 0.0 | 1.34 Other | | 0.01045 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110611 ave 110611 max 110611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110611 Ave neighs/atom = 55.3055 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844254527632, Press = -0.139908895745142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -3176.8473 -3176.8473 -3263.2816 -3263.2816 334.50996 334.50996 59784.644 59784.644 -290.90839 -290.90839 93000 -3179.0696 -3179.0696 -3265.8021 -3265.8021 335.66366 335.66366 59529.057 59529.057 739.82239 739.82239 Loop time of 7.98792 on 1 procs for 1000 steps with 2000 atoms Performance: 10.816 ns/day, 2.219 hours/ns, 125.189 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7794 | 7.7794 | 7.7794 | 0.0 | 97.39 Neigh | 0.066365 | 0.066365 | 0.066365 | 0.0 | 0.83 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.10667 | 0.10667 | 0.10667 | 0.0 | 1.34 Other | | 0.01018 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110900 ave 110900 max 110900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110900 Ave neighs/atom = 55.45 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850136929736, Press = -0.693263057513853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -3179.0696 -3179.0696 -3265.8021 -3265.8021 335.66366 335.66366 59529.057 59529.057 739.82239 739.82239 94000 -3173.9804 -3173.9804 -3261.2098 -3261.2098 337.58689 337.58689 59906.237 59906.237 -671.60515 -671.60515 Loop time of 9.1091 on 1 procs for 1000 steps with 2000 atoms Performance: 9.485 ns/day, 2.530 hours/ns, 109.780 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8646 | 8.8646 | 8.8646 | 0.0 | 97.32 Neigh | 0.061013 | 0.061013 | 0.061013 | 0.0 | 0.67 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14768 | 0.14768 | 0.14768 | 0.0 | 1.62 Other | | 0.01039 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110681 ave 110681 max 110681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110681 Ave neighs/atom = 55.3405 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882346253648, Press = -0.0439546162312418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -3173.9804 -3173.9804 -3261.2098 -3261.2098 337.58689 337.58689 59906.237 59906.237 -671.60515 -671.60515 95000 -3178.2339 -3178.2339 -3263.6129 -3263.6129 330.42577 330.42577 59611.21 59611.21 434.85878 434.85878 Loop time of 8.76439 on 1 procs for 1000 steps with 2000 atoms Performance: 9.858 ns/day, 2.435 hours/ns, 114.098 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5741 | 8.5741 | 8.5741 | 0.0 | 97.83 Neigh | 0.038714 | 0.038714 | 0.038714 | 0.0 | 0.44 Comm | 0.034208 | 0.034208 | 0.034208 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1069 | 0.1069 | 0.1069 | 0.0 | 1.22 Other | | 0.01042 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110821 ave 110821 max 110821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110821 Ave neighs/atom = 55.4105 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890849160272, Press = -0.409067847987376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -3178.2339 -3178.2339 -3263.6129 -3263.6129 330.42577 330.42577 59611.21 59611.21 434.85878 434.85878 96000 -3178.682 -3178.682 -3264.771 -3264.771 333.17308 333.17308 59808.261 59808.261 -461.3364 -461.3364 Loop time of 9.06332 on 1 procs for 1000 steps with 2000 atoms Performance: 9.533 ns/day, 2.518 hours/ns, 110.335 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.746 | 8.746 | 8.746 | 0.0 | 96.50 Neigh | 0.054606 | 0.054606 | 0.054606 | 0.0 | 0.60 Comm | 0.084984 | 0.084984 | 0.084984 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 1.84 Other | | 0.01062 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110666 ave 110666 max 110666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110666 Ave neighs/atom = 55.333 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904424962668, Press = -0.18412738232629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -3178.682 -3178.682 -3264.771 -3264.771 333.17308 333.17308 59808.261 59808.261 -461.3364 -461.3364 97000 -3177.062 -3177.062 -3263.6161 -3263.6161 334.97301 334.97301 59532.616 59532.616 667.00512 667.00512 Loop time of 8.66526 on 1 procs for 1000 steps with 2000 atoms Performance: 9.971 ns/day, 2.407 hours/ns, 115.403 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3865 | 8.3865 | 8.3865 | 0.0 | 96.78 Neigh | 0.10579 | 0.10579 | 0.10579 | 0.0 | 1.22 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13741 | 0.13741 | 0.13741 | 0.0 | 1.59 Other | | 0.01021 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110737 ave 110737 max 110737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110737 Ave neighs/atom = 55.3685 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89003441177, Press = -0.339432554412791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -3177.062 -3177.062 -3263.6161 -3263.6161 334.97301 334.97301 59532.616 59532.616 667.00512 667.00512 98000 -3181.9181 -3181.9181 -3266.6631 -3266.6631 327.97192 327.97192 59827.989 59827.989 -574.12593 -574.12593 Loop time of 8.90448 on 1 procs for 1000 steps with 2000 atoms Performance: 9.703 ns/day, 2.473 hours/ns, 112.303 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6322 | 8.6322 | 8.6322 | 0.0 | 96.94 Neigh | 0.10843 | 0.10843 | 0.10843 | 0.0 | 1.22 Comm | 0.045779 | 0.045779 | 0.045779 | 0.0 | 0.51 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.10687 | 0.10687 | 0.10687 | 0.0 | 1.20 Other | | 0.01117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110822 ave 110822 max 110822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110822 Ave neighs/atom = 55.411 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881493002846, Press = -0.27598303848722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -3181.9181 -3181.9181 -3266.6631 -3266.6631 327.97192 327.97192 59827.989 59827.989 -574.12593 -574.12593 99000 -3177.6969 -3177.6969 -3265.2264 -3265.2264 338.7482 338.7482 59590.512 59590.512 509.55983 509.55983 Loop time of 12.7565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.773 ns/day, 3.543 hours/ns, 78.391 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.44 | 12.44 | 12.44 | 0.0 | 97.52 Neigh | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.86 Comm | 0.026488 | 0.026488 | 0.026488 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 1.17 Other | | 0.03074 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110771 ave 110771 max 110771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110771 Ave neighs/atom = 55.3855 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871179066271, Press = -0.20765326439329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -3177.6969 -3177.6969 -3265.2264 -3265.2264 338.7482 338.7482 59590.512 59590.512 509.55983 509.55983 100000 -3175.0372 -3175.0372 -3263.3083 -3263.3083 341.61838 341.61838 59843.622 59843.622 -574.20853 -574.20853 Loop time of 14.7066 on 1 procs for 1000 steps with 2000 atoms Performance: 5.875 ns/day, 4.085 hours/ns, 67.996 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.297 | 14.297 | 14.297 | 0.0 | 97.21 Neigh | 0.14518 | 0.14518 | 0.14518 | 0.0 | 0.99 Comm | 0.066247 | 0.066247 | 0.066247 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16734 | 0.16734 | 0.16734 | 0.0 | 1.14 Other | | 0.03081 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110596 ave 110596 max 110596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110596 Ave neighs/atom = 55.298 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853998162397, Press = -0.379137101604727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -3175.0372 -3175.0372 -3263.3083 -3263.3083 341.61838 341.61838 59843.622 59843.622 -574.20853 -574.20853 101000 -3178.0777 -3178.0777 -3264.674 -3264.674 335.13644 335.13644 59625.847 59625.847 327.79866 327.79866 Loop time of 15.8748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.443 ns/day, 4.410 hours/ns, 62.993 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.475 | 15.475 | 15.475 | 0.0 | 97.48 Neigh | 0.083817 | 0.083817 | 0.083817 | 0.0 | 0.53 Comm | 0.086801 | 0.086801 | 0.086801 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21795 | 0.21795 | 0.21795 | 0.0 | 1.37 Other | | 0.0108 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110715 ave 110715 max 110715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110715 Ave neighs/atom = 55.3575 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85712101014, Press = -0.189235568121401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -3178.0777 -3178.0777 -3264.674 -3264.674 335.13644 335.13644 59625.847 59625.847 327.79866 327.79866 102000 -3175.57 -3175.57 -3264.2276 -3264.2276 343.11417 343.11417 59760.11 59760.11 -265.37484 -265.37484 Loop time of 16.7191 on 1 procs for 1000 steps with 2000 atoms Performance: 5.168 ns/day, 4.644 hours/ns, 59.812 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.368 | 16.368 | 16.368 | 0.0 | 97.90 Neigh | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.63 Comm | 0.076654 | 0.076654 | 0.076654 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13863 | 0.13863 | 0.13863 | 0.0 | 0.83 Other | | 0.03081 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110575 ave 110575 max 110575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110575 Ave neighs/atom = 55.2875 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865666947763, Press = -0.417137206213272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -3175.57 -3175.57 -3264.2276 -3264.2276 343.11417 343.11417 59760.11 59760.11 -265.37484 -265.37484 103000 -3178.3433 -3178.3433 -3263.4216 -3263.4216 329.26206 329.26206 59651.516 59651.516 256.49778 256.49778 Loop time of 17.1905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.026 ns/day, 4.775 hours/ns, 58.172 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.501 | 16.501 | 16.501 | 0.0 | 95.99 Neigh | 0.23368 | 0.23368 | 0.23368 | 0.0 | 1.36 Comm | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29825 | 0.29825 | 0.29825 | 0.0 | 1.73 Other | | 0.05099 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110687 ave 110687 max 110687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110687 Ave neighs/atom = 55.3435 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907223912691, Press = -0.156513326938343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -3178.3433 -3178.3433 -3263.4216 -3263.4216 329.26206 329.26206 59651.516 59651.516 256.49778 256.49778 104000 -3175.1864 -3175.1864 -3261.6149 -3261.6149 334.48718 334.48718 59748.677 59748.677 -124.6521 -124.6521 Loop time of 15.917 on 1 procs for 1000 steps with 2000 atoms Performance: 5.428 ns/day, 4.421 hours/ns, 62.826 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.322 | 15.322 | 15.322 | 0.0 | 96.26 Neigh | 0.18948 | 0.18948 | 0.18948 | 0.0 | 1.19 Comm | 0.066558 | 0.066558 | 0.066558 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32818 | 0.32818 | 0.32818 | 0.0 | 2.06 Other | | 0.01075 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110712 ave 110712 max 110712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110712 Ave neighs/atom = 55.356 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911162970503, Press = -0.344424638945138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -3175.1864 -3175.1864 -3261.6149 -3261.6149 334.48718 334.48718 59748.677 59748.677 -124.6521 -124.6521 105000 -3179.5165 -3179.5165 -3265.8319 -3265.8319 334.04964 334.04964 59711.088 59711.088 -32.043226 -32.043226 Loop time of 15.1458 on 1 procs for 1000 steps with 2000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.025 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.704 | 14.704 | 14.704 | 0.0 | 97.08 Neigh | 0.074096 | 0.074096 | 0.074096 | 0.0 | 0.49 Comm | 0.086499 | 0.086499 | 0.086499 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27055 | 0.27055 | 0.27055 | 0.0 | 1.79 Other | | 0.01087 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110805 ave 110805 max 110805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110805 Ave neighs/atom = 55.4025 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928868211872, Press = -0.216420192528665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -3179.5165 -3179.5165 -3265.8319 -3265.8319 334.04964 334.04964 59711.088 59711.088 -32.043226 -32.043226 106000 -3174.6748 -3174.6748 -3262.702 -3262.702 340.67444 340.67444 59637.064 59637.064 445.10994 445.10994 Loop time of 17.0109 on 1 procs for 1000 steps with 2000 atoms Performance: 5.079 ns/day, 4.725 hours/ns, 58.786 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 96.69 Neigh | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.97 Comm | 0.037958 | 0.037958 | 0.037958 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28841 | 0.28841 | 0.28841 | 0.0 | 1.70 Other | | 0.07107 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110790 ave 110790 max 110790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110790 Ave neighs/atom = 55.395 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.960153451795, Press = -0.482617579784505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.877 | 3.877 | 3.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -3174.6748 -3174.6748 -3262.702 -3262.702 340.67444 340.67444 59637.064 59637.064 445.10994 445.10994 107000 -3176.8565 -3176.8565 -3262.6311 -3262.6311 331.95654 331.95654 59867.779 59867.779 -632.70443 -632.70443 Loop time of 16.5303 on 1 procs for 1000 steps with 2000 atoms Performance: 5.227 ns/day, 4.592 hours/ns, 60.495 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.117 | 16.117 | 16.117 | 0.0 | 97.50 Neigh | 0.13605 | 0.13605 | 0.13605 | 0.0 | 0.82 Comm | 0.087242 | 0.087242 | 0.087242 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17883 | 0.17883 | 0.17883 | 0.0 | 1.08 Other | | 0.01088 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110517 ave 110517 max 110517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110517 Ave neighs/atom = 55.2585 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 59705.5932607833 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0