# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619543239474297*${_u_distance} variable latticeconst_converted equal 3.619543239474297*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6195432394743 Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1954 36.1954 36.1954) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000491142 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_404135993060_000-files/b'CuH.bop.table' Cu Reading potential file ./SM_404135993060_000-files/b'CuH.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_404135993060_000-files/b'CuH.bop.table' with DATE: 2015-07-06 comm_modify cutoff 11.5 mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47419.9735477295 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47419.9735477295*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47419.9735477295 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13720.748 -13720.748 -13892.957 -13892.957 333.15 333.15 47419.974 47419.974 -1083.8508 -1083.8508 1000 -13536.681 -13536.681 -13717.023 -13717.023 348.8838 348.8838 47497.259 47497.259 576.61958 576.61958 Loop time of 376.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.644 hours/ns, 2.655 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.44 | 376.44 | 376.44 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082824 | 0.082824 | 0.082824 | 0.0 | 0.02 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.17506 | 0.17506 | 0.17506 | 0.0 | 0.05 Other | | 0.02439 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13536.681 -13536.681 -13717.023 -13717.023 348.8838 348.8838 47497.259 47497.259 576.61958 576.61958 2000 -13549.152 -13549.152 -13719.526 -13719.526 329.59929 329.59929 47428.419 47428.419 2437.8468 2437.8468 Loop time of 566.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.412 hours/ns, 1.765 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 566.2 | 566.2 | 566.2 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29597 | 0.29597 | 0.29597 | 0.0 | 0.05 Other | | 0.06484 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509554 ave 509554 max 509554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509554 Ave neighs/atom = 127.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13549.152 -13549.152 -13719.526 -13719.526 329.59929 329.59929 47428.419 47428.419 2437.8468 2437.8468 3000 -13541.506 -13541.506 -13718.607 -13718.607 342.61517 342.61517 47540.896 47540.896 -732.24934 -732.24934 Loop time of 586.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 162.917 hours/ns, 1.705 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.84 | 585.84 | 585.84 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18557 | 0.18557 | 0.18557 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.42882 | 0.42882 | 0.42882 | 0.0 | 0.07 Other | | 0.04474 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509930 ave 509930 max 509930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509930 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13541.506 -13541.506 -13718.607 -13718.607 342.61517 342.61517 47540.896 47540.896 -732.24934 -732.24934 4000 -13547.795 -13547.795 -13716.357 -13716.357 326.09396 326.09396 47570.346 47570.346 -1787.4296 -1787.4296 Loop time of 587.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.172 hours/ns, 1.702 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.87 | 586.87 | 586.87 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3384 | 0.3384 | 0.3384 | 0.0 | 0.06 Other | | 0.1044 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508454 ave 508454 max 508454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508454 Ave neighs/atom = 127.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13547.795 -13547.795 -13716.357 -13716.357 326.09396 326.09396 47570.346 47570.346 -1787.4296 -1787.4296 5000 -13544.081 -13544.081 -13715.799 -13715.799 332.19995 332.19995 47513.97 47513.97 -6.4023668 -6.4023668 Loop time of 581.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.407 hours/ns, 1.721 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.48 | 580.48 | 580.48 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18382 | 0.18382 | 0.18382 | 0.0 | 0.03 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.377 | 0.377 | 0.377 | 0.0 | 0.06 Other | | 0.02485 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507854 ave 507854 max 507854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507854 Ave neighs/atom = 126.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.607943100261, Press = -967.897973542168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13544.081 -13544.081 -13715.799 -13715.799 332.19995 332.19995 47513.97 47513.97 -6.4023668 -6.4023668 6000 -13543.522 -13543.522 -13717.781 -13717.781 337.11558 337.11558 47458.04 47458.04 1672.1636 1672.1636 Loop time of 656.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.392 hours/ns, 1.523 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.8 | 655.8 | 655.8 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32677 | 0.32677 | 0.32677 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44141 | 0.44141 | 0.44141 | 0.0 | 0.07 Other | | 0.04443 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507962 ave 507962 max 507962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507962 Ave neighs/atom = 126.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.483432049916, Press = -35.7281259881479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13543.522 -13543.522 -13717.781 -13717.781 337.11558 337.11558 47458.04 47458.04 1672.1636 1672.1636 7000 -13547.483 -13547.483 -13721.118 -13721.118 335.90727 335.90727 47511.042 47511.042 27.778523 27.778523 Loop time of 651.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 181.040 hours/ns, 1.534 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 651.09 | 651.09 | 651.09 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21425 | 0.21425 | 0.21425 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33608 | 0.33608 | 0.33608 | 0.0 | 0.05 Other | | 0.1046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509430 ave 509430 max 509430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509430 Ave neighs/atom = 127.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229311537728, Press = -1.05537257806624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13547.483 -13547.483 -13721.118 -13721.118 335.90727 335.90727 47511.042 47511.042 27.778523 27.778523 8000 -13543.001 -13543.001 -13716.823 -13716.823 336.26964 336.26964 47553.844 47553.844 -1118.2954 -1118.2954 Loop time of 636.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.892 hours/ns, 1.570 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.18 | 636.18 | 636.18 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22555 | 0.22555 | 0.22555 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35783 | 0.35783 | 0.35783 | 0.0 | 0.06 Other | | 0.04436 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509226 ave 509226 max 509226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509226 Ave neighs/atom = 127.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250561713919, Press = -15.7652032623069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13543.001 -13543.001 -13716.823 -13716.823 336.26964 336.26964 47553.844 47553.844 -1118.2954 -1118.2954 9000 -13543.055 -13543.055 -13716.873 -13716.873 336.2613 336.2613 47521.016 47521.016 -162.13568 -162.13568 Loop time of 635.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.460 hours/ns, 1.574 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 634.47 | 634.47 | 634.47 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25434 | 0.25434 | 0.25434 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50974 | 0.50974 | 0.50974 | 0.0 | 0.08 Other | | 0.02413 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507910 ave 507910 max 507910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507910 Ave neighs/atom = 126.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.051014480758, Press = -16.0646324291034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13543.055 -13543.055 -13716.873 -13716.873 336.2613 336.2613 47521.016 47521.016 -162.13568 -162.13568 10000 -13546.409 -13546.409 -13719.77 -13719.77 335.37812 335.37812 47493.924 47493.924 569.43759 569.43759 Loop time of 700.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 194.581 hours/ns, 1.428 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 699.66 | 699.66 | 699.66 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18063 | 0.18063 | 0.18063 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57247 | 0.57247 | 0.57247 | 0.0 | 0.08 Other | | 0.07488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508180 ave 508180 max 508180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508180 Ave neighs/atom = 127.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376797461695, Press = -11.1579971413571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13546.409 -13546.409 -13719.77 -13719.77 335.37812 335.37812 47493.924 47493.924 569.43759 569.43759 11000 -13546.796 -13546.796 -13717.229 -13717.229 329.71411 329.71411 47506.227 47506.227 166.11186 166.11186 Loop time of 785.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 218.101 hours/ns, 1.274 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 784.46 | 784.46 | 784.46 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21371 | 0.21371 | 0.21371 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43032 | 0.43032 | 0.43032 | 0.0 | 0.05 Other | | 0.06456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509380 ave 509380 max 509380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509380 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.626286540745, Press = -6.44866780738859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13546.796 -13546.796 -13717.229 -13717.229 329.71411 329.71411 47506.227 47506.227 166.11186 166.11186 12000 -13541.043 -13541.043 -13713.548 -13713.548 333.72136 333.72136 47532.826 47532.826 -515.59926 -515.59926 Loop time of 763.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.214 hours/ns, 1.309 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 763.2 | 763.2 | 763.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20437 | 0.20437 | 0.20437 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.50154 | 0.50154 | 0.50154 | 0.0 | 0.07 Other | | 0.06459 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508882 ave 508882 max 508882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508882 Ave neighs/atom = 127.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.893298117812, Press = -5.85311795104471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13541.043 -13541.043 -13713.548 -13713.548 333.72136 333.72136 47532.826 47532.826 -515.59926 -515.59926 13000 -13548.413 -13548.413 -13720.511 -13720.511 332.93422 332.93422 47542.643 47542.643 -932.24204 -932.24204 Loop time of 739.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.352 hours/ns, 1.353 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.49 | 738.49 | 738.49 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24392 | 0.24392 | 0.24392 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47024 | 0.47024 | 0.47024 | 0.0 | 0.06 Other | | 0.06438 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507724 ave 507724 max 507724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.869440714118, Press = -10.4679226091675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13548.413 -13548.413 -13720.511 -13720.511 332.93422 332.93422 47542.643 47542.643 -932.24204 -932.24204 14000 -13543.856 -13543.856 -13717 -13717 334.95988 334.95988 47469.005 47469.005 1326.3881 1326.3881 Loop time of 683.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.894 hours/ns, 1.463 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 682.99 | 682.99 | 682.99 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12339 | 0.12339 | 0.12339 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44527 | 0.44527 | 0.44527 | 0.0 | 0.07 Other | | 0.06294 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508480 ave 508480 max 508480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508480 Ave neighs/atom = 127.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.921982580288, Press = -9.91682773474914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13543.856 -13543.856 -13717 -13717 334.95988 334.95988 47469.005 47469.005 1326.3881 1326.3881 15000 -13549.225 -13549.225 -13716.715 -13716.715 324.02066 324.02066 47444.433 47444.433 1942.3453 1942.3453 Loop time of 626.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.099 hours/ns, 1.596 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.15 | 626.15 | 626.15 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18363 | 0.18363 | 0.18363 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38039 | 0.38039 | 0.38039 | 0.0 | 0.06 Other | | 0.0444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509320 ave 509320 max 509320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509320 Ave neighs/atom = 127.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.964775788903, Press = -0.209494378427463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13549.225 -13549.225 -13716.715 -13716.715 324.02066 324.02066 47444.433 47444.433 1942.3453 1942.3453 16000 -13543.833 -13543.833 -13717.2 -13717.2 335.39059 335.39059 47544.111 47544.111 -927.02877 -927.02877 Loop time of 608.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.954 hours/ns, 1.644 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.51 | 607.51 | 607.51 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24538 | 0.24538 | 0.24538 | 0.0 | 0.04 Output | 0.020076 | 0.020076 | 0.020076 | 0.0 | 0.00 Modify | 0.43352 | 0.43352 | 0.43352 | 0.0 | 0.07 Other | | 0.02454 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509540 ave 509540 max 509540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509540 Ave neighs/atom = 127.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.873620099259, Press = -1.53644650652285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13543.833 -13543.833 -13717.2 -13717.2 335.39059 335.39059 47544.111 47544.111 -927.02877 -927.02877 17000 -13547.812 -13547.812 -13724.714 -13724.714 342.2302 342.2302 47527.415 47527.415 -500.37698 -500.37698 Loop time of 578.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.676 hours/ns, 1.729 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.69 | 577.69 | 577.69 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18055 | 0.18055 | 0.18055 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52117 | 0.52117 | 0.52117 | 0.0 | 0.09 Other | | 0.04507 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508768 ave 508768 max 508768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508768 Ave neighs/atom = 127.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.614317015406, Press = -5.13572260407998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13547.812 -13547.812 -13724.714 -13724.714 342.2302 342.2302 47527.415 47527.415 -500.37698 -500.37698 18000 -13538.435 -13538.435 -13712.798 -13712.798 337.31728 337.31728 47505.537 47505.537 344.1551 344.1551 Loop time of 649.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.346 hours/ns, 1.540 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 648.42 | 648.42 | 648.42 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35829 | 0.35829 | 0.35829 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38491 | 0.38491 | 0.38491 | 0.0 | 0.06 Other | | 0.08446 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509954 ave 509954 max 509954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509954 Ave neighs/atom = 127.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.625611983158, Press = -5.05544429978579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13538.435 -13538.435 -13712.798 -13712.798 337.31728 337.31728 47505.537 47505.537 344.1551 344.1551 19000 -13548.55 -13548.55 -13718.921 -13718.921 329.59572 329.59572 47483.801 47483.801 736.47704 736.47704 Loop time of 616.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.216 hours/ns, 1.622 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.66 | 615.66 | 615.66 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24094 | 0.24094 | 0.24094 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44858 | 0.44858 | 0.44858 | 0.0 | 0.07 Other | | 0.02501 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508448 ave 508448 max 508448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508448 Ave neighs/atom = 127.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.707164645653, Press = -2.83141492328436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13548.55 -13548.55 -13718.921 -13718.921 329.59572 329.59572 47483.801 47483.801 736.47704 736.47704 20000 -13538.607 -13538.607 -13711.226 -13711.226 333.94324 333.94324 47538.595 47538.595 -626.80254 -626.80254 Loop time of 655.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.986 hours/ns, 1.526 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 654.5 | 654.5 | 654.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20387 | 0.20387 | 0.20387 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3607 | 0.3607 | 0.3607 | 0.0 | 0.06 Other | | 0.08456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509610 ave 509610 max 509610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509610 Ave neighs/atom = 127.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.733119924957, Press = -1.17522120268783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13538.607 -13538.607 -13711.226 -13711.226 333.94324 333.94324 47538.595 47538.595 -626.80254 -626.80254 21000 -13548.141 -13548.141 -13718.627 -13718.627 329.81639 329.81639 47567.402 47567.402 -1617.1107 -1617.1107 Loop time of 707.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.540 hours/ns, 1.413 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 706.81 | 706.81 | 706.81 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1868 | 0.1868 | 0.1868 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.461 | 0.461 | 0.461 | 0.0 | 0.07 Other | | 0.08553 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507720 ave 507720 max 507720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507720 Ave neighs/atom = 126.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.784376923443, Press = -4.71257368205123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13548.141 -13548.141 -13718.627 -13718.627 329.81639 329.81639 47567.402 47567.402 -1617.1107 -1617.1107 22000 -13541.884 -13541.884 -13714.428 -13714.428 333.79799 333.79799 47497.826 47497.826 572.69804 572.69804 Loop time of 557.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.784 hours/ns, 1.795 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.59 | 556.59 | 556.59 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16423 | 0.16423 | 0.16423 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38149 | 0.38149 | 0.38149 | 0.0 | 0.07 Other | | 0.08525 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507754 ave 507754 max 507754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507754 Ave neighs/atom = 126.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.813337979333, Press = -5.7989160052961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13541.884 -13541.884 -13714.428 -13714.428 333.79799 333.79799 47497.826 47497.826 572.69804 572.69804 23000 -13547.135 -13547.135 -13716.735 -13716.735 328.10341 328.10341 47456.806 47456.806 1649.6173 1649.6173 Loop time of 595.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.348 hours/ns, 1.680 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 594.63 | 594.63 | 594.63 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19443 | 0.19443 | 0.19443 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40175 | 0.40175 | 0.40175 | 0.0 | 0.07 Other | | 0.02442 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508168 ave 508168 max 508168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508168 Ave neighs/atom = 127.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.834431505522, Press = -1.77172583237859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13547.135 -13547.135 -13716.735 -13716.735 328.10341 328.10341 47456.806 47456.806 1649.6173 1649.6173 24000 -13542.759 -13542.759 -13718.58 -13718.58 340.13857 340.13857 47537.265 47537.265 -634.69081 -634.69081 Loop time of 733.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.768 hours/ns, 1.363 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 732.85 | 732.85 | 732.85 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3522 | 0.3522 | 0.3522 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33406 | 0.33406 | 0.33406 | 0.0 | 0.05 Other | | 0.02485 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508916 ave 508916 max 508916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508916 Ave neighs/atom = 127.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.787879445203, Press = -0.674175445516127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13542.759 -13542.759 -13718.58 -13718.58 340.13857 340.13857 47537.265 47537.265 -634.69081 -634.69081 25000 -13551.903 -13551.903 -13719.416 -13719.416 324.06529 324.06529 47549.602 47549.602 -1251.9317 -1251.9317 Loop time of 826.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.104 ns/day, 229.707 hours/ns, 1.209 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 826.12 | 826.12 | 826.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26676 | 0.26676 | 0.26676 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46595 | 0.46595 | 0.46595 | 0.0 | 0.06 Other | | 0.09501 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508024 ave 508024 max 508024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508024 Ave neighs/atom = 127.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.6667005986, Press = -3.39444049766076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13551.903 -13551.903 -13719.416 -13719.416 324.06529 324.06529 47549.602 47549.602 -1251.9317 -1251.9317 26000 -13549.46 -13549.46 -13720.729 -13720.729 331.33173 331.33173 47502.78 47502.78 234.25239 234.25239 Loop time of 803.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.107 ns/day, 223.258 hours/ns, 1.244 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 803.1 | 803.1 | 803.1 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20647 | 0.20647 | 0.20647 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35889 | 0.35889 | 0.35889 | 0.0 | 0.04 Other | | 0.065 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508660 ave 508660 max 508660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508660 Ave neighs/atom = 127.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.626409659603, Press = -3.85713535781969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13549.46 -13549.46 -13720.729 -13720.729 331.33173 331.33173 47502.78 47502.78 234.25239 234.25239 27000 -13545.289 -13545.289 -13718.957 -13718.957 335.97205 335.97205 47484.387 47484.387 912.69548 912.69548 Loop time of 695.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 193.216 hours/ns, 1.438 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 694.84 | 694.84 | 694.84 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28574 | 0.28574 | 0.28574 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40325 | 0.40325 | 0.40325 | 0.0 | 0.06 Other | | 0.04557 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509378 ave 509378 max 509378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509378 Ave neighs/atom = 127.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.650109486375, Press = -2.32713096265353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13545.289 -13545.289 -13718.957 -13718.957 335.97205 335.97205 47484.387 47484.387 912.69548 912.69548 28000 -13541.819 -13541.819 -13714.189 -13714.189 333.46276 333.46276 47527.941 47527.941 -335.09118 -335.09118 Loop time of 710.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.279 hours/ns, 1.408 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 709.57 | 709.57 | 709.57 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24298 | 0.24298 | 0.24298 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3641 | 0.3641 | 0.3641 | 0.0 | 0.05 Other | | 0.02503 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508706 ave 508706 max 508706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508706 Ave neighs/atom = 127.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.662492047954, Press = -0.493841577597984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13541.819 -13541.819 -13714.189 -13714.189 333.46276 333.46276 47527.941 47527.941 -335.09118 -335.09118 29000 -13546.38 -13546.38 -13717.535 -13717.535 331.11106 331.11106 47604.872 47604.872 -2744.2021 -2744.2021 Loop time of 681.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.407 hours/ns, 1.467 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 681.36 | 681.36 | 681.36 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16804 | 0.16804 | 0.16804 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28631 | 0.28631 | 0.28631 | 0.0 | 0.04 Other | | 0.04486 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507826 ave 507826 max 507826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507826 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.735464796047, Press = -3.29927814341084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13546.38 -13546.38 -13717.535 -13717.535 331.11106 331.11106 47604.872 47604.872 -2744.2021 -2744.2021 30000 -13543.813 -13543.813 -13717.345 -13717.345 335.7079 335.7079 47510.405 47510.405 159.98069 159.98069 Loop time of 622.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.017 hours/ns, 1.605 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 622.29 | 622.29 | 622.29 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20572 | 0.20572 | 0.20572 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32386 | 0.32386 | 0.32386 | 0.0 | 0.05 Other | | 0.045 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506844 ave 506844 max 506844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506844 Ave neighs/atom = 126.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.759536234812, Press = -4.68118188627599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13543.813 -13543.813 -13717.345 -13717.345 335.7079 335.7079 47510.405 47510.405 159.98069 159.98069 31000 -13549.814 -13549.814 -13720.687 -13720.687 330.56546 330.56546 47469.156 47469.156 1295.8933 1295.8933 Loop time of 605.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 168.101 hours/ns, 1.652 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.55 | 604.55 | 604.55 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24596 | 0.24596 | 0.24596 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32308 | 0.32308 | 0.32308 | 0.0 | 0.05 Other | | 0.04734 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508440 ave 508440 max 508440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508440 Ave neighs/atom = 127.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.730192829851, Press = -1.71262042422089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13549.814 -13549.814 -13720.687 -13720.687 330.56546 330.56546 47469.156 47469.156 1295.8933 1295.8933 32000 -13545.81 -13545.81 -13716.916 -13716.916 331.01629 331.01629 47521.647 47521.647 -212.33844 -212.33844 Loop time of 532.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.025 hours/ns, 1.877 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.39 | 532.39 | 532.39 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1851 | 0.1851 | 0.1851 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29342 | 0.29342 | 0.29342 | 0.0 | 0.06 Other | | 0.02483 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509302 ave 509302 max 509302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509302 Ave neighs/atom = 127.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.680988503264, Press = -0.877886940170747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13545.81 -13545.81 -13716.916 -13716.916 331.01629 331.01629 47521.647 47521.647 -212.33844 -212.33844 33000 -13547.742 -13547.742 -13717.637 -13717.637 328.67429 328.67429 47554.255 47554.255 -1243.0443 -1243.0443 Loop time of 522.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.016 hours/ns, 1.915 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.56 | 521.56 | 521.56 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17475 | 0.17475 | 0.17475 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30275 | 0.30275 | 0.30275 | 0.0 | 0.06 Other | | 0.02482 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508208 ave 508208 max 508208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508208 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.585735901592, Press = -2.36080859066422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13547.742 -13547.742 -13717.637 -13717.637 328.67429 328.67429 47554.255 47554.255 -1243.0443 -1243.0443 34000 -13543.338 -13543.338 -13714.667 -13714.667 331.44665 331.44665 47506.947 47506.947 251.23112 251.23112 Loop time of 619.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.207 hours/ns, 1.613 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 619.25 | 619.25 | 619.25 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18582 | 0.18582 | 0.18582 | 0.0 | 0.03 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.44547 | 0.44547 | 0.44547 | 0.0 | 0.07 Other | | 0.06487 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508086 ave 508086 max 508086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508086 Ave neighs/atom = 127.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.506263030756, Press = -3.78061247165141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13543.338 -13543.338 -13714.667 -13714.667 331.44665 331.44665 47506.947 47506.947 251.23112 251.23112 35000 -13548.451 -13548.451 -13719.263 -13719.263 330.44598 330.44598 47421.588 47421.588 2698.1122 2698.1122 Loop time of 645.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.348 hours/ns, 1.549 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 645.06 | 645.06 | 645.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38368 | 0.38368 | 0.38368 | 0.0 | 0.06 Other | | 0.08478 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508196 ave 508196 max 508196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508196 Ave neighs/atom = 127.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.480177588482, Press = -1.12547837184949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13548.451 -13548.451 -13719.263 -13719.263 330.44598 330.44598 47421.588 47421.588 2698.1122 2698.1122 36000 -13544.382 -13544.382 -13718.812 -13718.812 337.44817 337.44817 47523.815 47523.815 -325.02886 -325.02886 Loop time of 567.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.539 hours/ns, 1.763 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 566.55 | 566.55 | 566.55 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18473 | 0.18473 | 0.18473 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38298 | 0.38298 | 0.38298 | 0.0 | 0.07 Other | | 0.02459 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510276 ave 510276 max 510276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510276 Ave neighs/atom = 127.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479471154779, Press = 0.356132394983027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13544.382 -13544.382 -13718.812 -13718.812 337.44817 337.44817 47523.815 47523.815 -325.02886 -325.02886 37000 -13542.56 -13542.56 -13716.856 -13716.856 337.18646 337.18646 47553.153 47553.153 -1132.0512 -1132.0512 Loop time of 499.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.733 hours/ns, 2.002 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.12 | 499.12 | 499.12 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.03 Other | | 0.04233 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508826 ave 508826 max 508826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508826 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.469814715178, Press = -1.72631889683065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13542.56 -13542.56 -13716.856 -13716.856 337.18646 337.18646 47553.153 47553.153 -1132.0512 -1132.0512 38000 -13548.091 -13548.091 -13720.575 -13720.575 333.68297 333.68297 47506.648 47506.648 176.39221 176.39221 Loop time of 631.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.527 hours/ns, 1.583 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 631.27 | 631.27 | 631.27 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16506 | 0.16506 | 0.16506 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39565 | 0.39565 | 0.39565 | 0.0 | 0.06 Other | | 0.06649 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508302 ave 508302 max 508302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508302 Ave neighs/atom = 127.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.490605295243, Press = -2.191629943097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13548.091 -13548.091 -13720.575 -13720.575 333.68297 333.68297 47506.648 47506.648 176.39221 176.39221 39000 -13540.754 -13540.754 -13717.177 -13717.177 341.30194 341.30194 47490.227 47490.227 805.44545 805.44545 Loop time of 766.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.821 hours/ns, 1.305 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 765.42 | 765.42 | 765.42 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40524 | 0.40524 | 0.40524 | 0.0 | 0.05 Other | | 0.06503 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508702 ave 508702 max 508702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508702 Ave neighs/atom = 127.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.535548502162, Press = -1.2950708942388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13540.754 -13540.754 -13717.177 -13717.177 341.30194 341.30194 47490.227 47490.227 805.44545 805.44545 40000 -13548.144 -13548.144 -13717.152 -13717.152 326.95637 326.95637 47530.272 47530.272 -548.66451 -548.66451 Loop time of 769.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 213.692 hours/ns, 1.300 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 768.42 | 768.42 | 768.42 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28519 | 0.28519 | 0.28519 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53813 | 0.53813 | 0.53813 | 0.0 | 0.07 Other | | 0.04471 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508882 ave 508882 max 508882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508882 Ave neighs/atom = 127.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.566295001335, Press = 0.2877332563658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13548.144 -13548.144 -13717.152 -13717.152 326.95637 326.95637 47530.272 47530.272 -548.66451 -548.66451 41000 -13539.921 -13539.921 -13716.584 -13716.584 341.76793 341.76793 47610.195 47610.195 -2775.2277 -2775.2277 Loop time of 665.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.926 hours/ns, 1.502 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 665.02 | 665.02 | 665.02 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.147 | 0.147 | 0.147 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46482 | 0.46482 | 0.46482 | 0.0 | 0.07 Other | | 0.1052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508346 ave 508346 max 508346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508346 Ave neighs/atom = 127.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.597576200952, Press = -2.20869858273344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13539.921 -13539.921 -13716.584 -13716.584 341.76793 341.76793 47610.195 47610.195 -2775.2277 -2775.2277 42000 -13545.033 -13545.033 -13715.633 -13715.633 330.03617 330.03617 47505.79 47505.79 235.0877 235.0877 Loop time of 596.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.559 hours/ns, 1.678 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 595.48 | 595.48 | 595.48 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1775 | 0.1775 | 0.1775 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28945 | 0.28945 | 0.28945 | 0.0 | 0.05 Other | | 0.06516 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506928 ave 506928 max 506928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506928 Ave neighs/atom = 126.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605166792432, Press = -2.87080911764257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13545.033 -13545.033 -13715.633 -13715.633 330.03617 330.03617 47505.79 47505.79 235.0877 235.0877 43000 -13546.312 -13546.312 -13718.336 -13718.336 332.79264 332.79264 47465.998 47465.998 1377.2775 1377.2775 Loop time of 642.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.560 hours/ns, 1.556 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 642.2 | 642.2 | 642.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40248 | 0.40248 | 0.40248 | 0.0 | 0.06 Other | | 0.04477 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509310 ave 509310 max 509310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509310 Ave neighs/atom = 127.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573816049191, Press = -1.03868612269739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13546.312 -13546.312 -13718.336 -13718.336 332.79264 332.79264 47465.998 47465.998 1377.2775 1377.2775 44000 -13544.764 -13544.764 -13716.064 -13716.064 331.39189 331.39189 47519.572 47519.572 -165.10717 -165.10717 Loop time of 671.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.657 hours/ns, 1.488 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.25 | 671.25 | 671.25 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19633 | 0.19633 | 0.19633 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45397 | 0.45397 | 0.45397 | 0.0 | 0.07 Other | | 0.06493 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510000 ave 510000 max 510000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510000 Ave neighs/atom = 127.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573680611067, Press = -0.204333313004507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13544.764 -13544.764 -13716.064 -13716.064 331.39189 331.39189 47519.572 47519.572 -165.10717 -165.10717 45000 -13548.026 -13548.026 -13720.859 -13720.859 334.35642 334.35642 47561.005 47561.005 -1473.8793 -1473.8793 Loop time of 640.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.979 hours/ns, 1.561 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 640.09 | 640.09 | 640.09 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26441 | 0.26441 | 0.26441 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32126 | 0.32126 | 0.32126 | 0.0 | 0.05 Other | | 0.04492 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508390 ave 508390 max 508390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508390 Ave neighs/atom = 127.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540410141633, Press = -1.68297297880982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13548.026 -13548.026 -13720.859 -13720.859 334.35642 334.35642 47561.005 47561.005 -1473.8793 -1473.8793 46000 -13541.485 -13541.485 -13715.631 -13715.631 336.89607 336.89607 47481.743 47481.743 1049.3285 1049.3285 Loop time of 639.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.580 hours/ns, 1.564 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 638.51 | 638.51 | 638.51 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16535 | 0.16535 | 0.16535 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.51135 | 0.51135 | 0.51135 | 0.0 | 0.08 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508618 ave 508618 max 508618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508618 Ave neighs/atom = 127.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.54118586402, Press = -3.31322687846264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13541.485 -13541.485 -13715.631 -13715.631 336.89607 336.89607 47481.743 47481.743 1049.3285 1049.3285 47000 -13548.303 -13548.303 -13718.299 -13718.299 328.8692 328.8692 47417.801 47417.801 2797.6653 2797.6653 Loop time of 648.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.153 hours/ns, 1.542 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 647.9 | 647.9 | 647.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20645 | 0.20645 | 0.20645 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40256 | 0.40256 | 0.40256 | 0.0 | 0.06 Other | | 0.04486 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508826 ave 508826 max 508826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508826 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.550685695984, Press = -0.341593974514152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13548.303 -13548.303 -13718.299 -13718.299 328.8692 328.8692 47417.801 47417.801 2797.6653 2797.6653 48000 -13541.556 -13541.556 -13715.081 -13715.081 335.69513 335.69513 47528.404 47528.404 -371.14654 -371.14654 Loop time of 730.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 202.926 hours/ns, 1.369 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 729.64 | 729.64 | 729.64 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37472 | 0.37472 | 0.37472 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44957 | 0.44957 | 0.44957 | 0.0 | 0.06 Other | | 0.06436 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510394 ave 510394 max 510394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510394 Ave neighs/atom = 127.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576247654126, Press = -0.134827314936914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13541.556 -13541.556 -13715.081 -13715.081 335.69513 335.69513 47528.404 47528.404 -371.14654 -371.14654 49000 -13547.126 -13547.126 -13719.7 -13719.7 333.85584 333.85584 47549.122 47549.122 -1112.6694 -1112.6694 Loop time of 751.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.740 hours/ns, 1.331 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 750.78 | 750.78 | 750.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20502 | 0.20502 | 0.20502 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41364 | 0.41364 | 0.41364 | 0.0 | 0.06 Other | | 0.06456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507682 ave 507682 max 507682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507682 Ave neighs/atom = 126.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.559696311203, Press = -1.25293844849711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13547.126 -13547.126 -13719.7 -13719.7 333.85584 333.85584 47549.122 47549.122 -1112.6694 -1112.6694 50000 -13552.468 -13552.468 -13720.352 -13720.352 324.78483 324.78483 47495.164 47495.164 363.5008 363.5008 Loop time of 681.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.319 hours/ns, 1.467 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 680.72 | 680.72 | 680.72 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19556 | 0.19556 | 0.19556 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52141 | 0.52141 | 0.52141 | 0.0 | 0.08 Other | | 0.115 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508648 ave 508648 max 508648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508648 Ave neighs/atom = 127.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.541396924445, Press = -1.98553543262749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13552.468 -13552.468 -13720.352 -13720.352 324.78483 324.78483 47495.164 47495.164 363.5008 363.5008 51000 -13542.735 -13542.735 -13714.741 -13714.741 332.75795 332.75795 47447.517 47447.517 2014.0927 2014.0927 Loop time of 670.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.164 hours/ns, 1.492 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.46 | 669.46 | 669.46 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2527 | 0.2527 | 0.2527 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43165 | 0.43165 | 0.43165 | 0.0 | 0.06 Other | | 0.04663 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509528 ave 509528 max 509528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509528 Ave neighs/atom = 127.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.499818103559, Press = -0.601282224015544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13542.735 -13542.735 -13714.741 -13714.741 332.75795 332.75795 47447.517 47447.517 2014.0927 2014.0927 52000 -13546.351 -13546.351 -13719.415 -13719.415 334.80437 334.80437 47541.902 47541.902 -832.64768 -832.64768 Loop time of 688.463 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.240 hours/ns, 1.453 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 687.93 | 687.93 | 687.93 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36974 | 0.36974 | 0.36974 | 0.0 | 0.05 Other | | 0.0475 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509680 ave 509680 max 509680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509680 Ave neighs/atom = 127.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.492437053961, Press = 1.01861846279945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13546.351 -13546.351 -13719.415 -13719.415 334.80437 334.80437 47541.902 47541.902 -832.64768 -832.64768 53000 -13546.434 -13546.434 -13717.995 -13717.995 331.89644 331.89644 47568.219 47568.219 -1682.8837 -1682.8837 Loop time of 640.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.945 hours/ns, 1.561 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.96 | 639.96 | 639.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28091 | 0.28091 | 0.28091 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26983 | 0.26983 | 0.26983 | 0.0 | 0.04 Other | | 0.08591 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508234 ave 508234 max 508234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508234 Ave neighs/atom = 127.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.530178042938, Press = -1.32091348156429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13546.434 -13546.434 -13717.995 -13717.995 331.89644 331.89644 47568.219 47568.219 -1682.8837 -1682.8837 54000 -13545.103 -13545.103 -13716.913 -13716.913 332.37701 332.37701 47498.827 47498.827 458.20556 458.20556 Loop time of 644.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.949 hours/ns, 1.552 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.57 | 643.57 | 643.57 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25758 | 0.25758 | 0.25758 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33718 | 0.33718 | 0.33718 | 0.0 | 0.05 Other | | 0.04678 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507806 ave 507806 max 507806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507806 Ave neighs/atom = 126.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.534528085874, Press = -1.51676830966358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13545.103 -13545.103 -13716.913 -13716.913 332.37701 332.37701 47498.827 47498.827 458.20556 458.20556 55000 -13548.719 -13548.719 -13718.181 -13718.181 327.83484 327.83484 47480.427 47480.427 890.29882 890.29882 Loop time of 674.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.385 hours/ns, 1.482 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674 | 674 | 674 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.232 | 0.232 | 0.232 | 0.0 | 0.03 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.33012 | 0.33012 | 0.33012 | 0.0 | 0.05 Other | | 0.02637 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508796 ave 508796 max 508796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508796 Ave neighs/atom = 127.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.548201726026, Press = -0.536718341188514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13548.719 -13548.719 -13718.181 -13718.181 327.83484 327.83484 47480.427 47480.427 890.29882 890.29882 56000 -13546.983 -13546.983 -13717.894 -13717.894 330.63806 330.63806 47533.757 47533.757 -670.85439 -670.85439 Loop time of 644.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.053 hours/ns, 1.551 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.78 | 643.78 | 643.78 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27052 | 0.27052 | 0.27052 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47707 | 0.47707 | 0.47707 | 0.0 | 0.07 Other | | 0.06572 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509570 ave 509570 max 509570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509570 Ave neighs/atom = 127.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.532596578956, Press = -0.179691380703009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13546.983 -13546.983 -13717.894 -13717.894 330.63806 330.63806 47533.757 47533.757 -670.85439 -670.85439 57000 -13544.858 -13544.858 -13718.284 -13718.284 335.5056 335.5056 47614.022 47614.022 -2908.2764 -2908.2764 Loop time of 553.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.156 ns/day, 153.713 hours/ns, 1.807 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 552.81 | 552.81 | 552.81 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17648 | 0.17648 | 0.17648 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33429 | 0.33429 | 0.33429 | 0.0 | 0.06 Other | | 0.04524 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508236 ave 508236 max 508236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508236 Ave neighs/atom = 127.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.524509961384, Press = -1.83061357865143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13544.858 -13544.858 -13718.284 -13718.284 335.5056 335.5056 47614.022 47614.022 -2908.2764 -2908.2764 58000 -13546.815 -13546.815 -13718.006 -13718.006 331.17948 331.17948 47478.394 47478.394 975.08341 975.08341 Loop time of 532.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 147.891 hours/ns, 1.878 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.95 | 531.95 | 531.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26297 | 0.26297 | 0.26297 | 0.0 | 0.05 Other | | 0.04498 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506556 ave 506556 max 506556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506556 Ave neighs/atom = 126.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.47182519162, Press = -2.04183141596569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13546.815 -13546.815 -13718.006 -13718.006 331.17948 331.17948 47478.394 47478.394 975.08341 975.08341 59000 -13544.629 -13544.629 -13714.224 -13714.224 328.09433 328.09433 47461.477 47461.477 1553.406 1553.406 Loop time of 577.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.505 hours/ns, 1.731 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.21 | 577.21 | 577.21 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23034 | 0.23034 | 0.23034 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31419 | 0.31419 | 0.31419 | 0.0 | 0.05 Other | | 0.06545 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509512 ave 509512 max 509512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509512 Ave neighs/atom = 127.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.480691389549, Press = -0.267293724331133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13544.629 -13544.629 -13714.224 -13714.224 328.09433 328.09433 47461.477 47461.477 1553.406 1553.406 60000 -13547.27 -13547.27 -13720.064 -13720.064 334.28239 334.28239 47537.728 47537.728 -792.75926 -792.75926 Loop time of 573.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.402 hours/ns, 1.743 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 573.29 | 573.29 | 573.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22557 | 0.22557 | 0.22557 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28367 | 0.28367 | 0.28367 | 0.0 | 0.05 Other | | 0.045 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509336 ave 509336 max 509336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509336 Ave neighs/atom = 127.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505400411371, Press = -0.100674224172625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13547.27 -13547.27 -13720.064 -13720.064 334.28239 334.28239 47537.728 47537.728 -792.75926 -792.75926 61000 -13542.737 -13542.737 -13719.782 -13719.782 342.5062 342.5062 47549.425 47549.425 -1073.3426 -1073.3426 Loop time of 572.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.089 hours/ns, 1.746 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 572.05 | 572.05 | 572.05 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20707 | 0.20707 | 0.20707 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40066 | 0.40066 | 0.40066 | 0.0 | 0.07 Other | | 0.06478 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508524 ave 508524 max 508524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508524 Ave neighs/atom = 127.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.532962541869, Press = -1.12223300172103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13542.737 -13542.737 -13719.782 -13719.782 342.5062 342.5062 47549.425 47549.425 -1073.3426 -1073.3426 62000 -13543.436 -13543.436 -13715.442 -13715.442 332.75736 332.75736 47498.265 47498.265 469.15183 469.15183 Loop time of 658.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.904 hours/ns, 1.519 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 657.92 | 657.92 | 657.92 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16674 | 0.16674 | 0.16674 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30301 | 0.30301 | 0.30301 | 0.0 | 0.05 Other | | 0.06464 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508180 ave 508180 max 508180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508180 Ave neighs/atom = 127.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.537880655683, Press = -1.34528459984107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13543.436 -13543.436 -13715.442 -13715.442 332.75736 332.75736 47498.265 47498.265 469.15183 469.15183 63000 -13550.725 -13550.725 -13719.351 -13719.351 326.21951 326.21951 47429.092 47429.092 2381.8082 2381.8082 Loop time of 619.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.975 hours/ns, 1.615 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 618.45 | 618.45 | 618.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19567 | 0.19567 | 0.19567 | 0.0 | 0.03 Output | 0.007108 | 0.007108 | 0.007108 | 0.0 | 0.00 Modify | 0.39478 | 0.39478 | 0.39478 | 0.0 | 0.06 Other | | 0.06472 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508908 ave 508908 max 508908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508908 Ave neighs/atom = 127.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.51898926115, Press = -0.195951417534045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13550.725 -13550.725 -13719.351 -13719.351 326.21951 326.21951 47429.092 47429.092 2381.8082 2381.8082 64000 -13543.338 -13543.338 -13716.795 -13716.795 335.56442 335.56442 47544.448 47544.448 -854.93658 -854.93658 Loop time of 608.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.036 hours/ns, 1.643 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.88 | 607.88 | 607.88 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2268 | 0.2268 | 0.2268 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39829 | 0.39829 | 0.39829 | 0.0 | 0.07 Other | | 0.02478 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510340 ave 510340 max 510340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510340 Ave neighs/atom = 127.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.506677190531, Press = 0.685797540204132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13543.338 -13543.338 -13716.795 -13716.795 335.56442 335.56442 47544.448 47544.448 -854.93658 -854.93658 65000 -13546.6 -13546.6 -13719.587 -13719.587 334.6561 334.6561 47558.336 47558.336 -1362.3519 -1362.3519 Loop time of 607.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.866 hours/ns, 1.645 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.27 | 607.27 | 607.27 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24735 | 0.24735 | 0.24735 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35457 | 0.35457 | 0.35457 | 0.0 | 0.06 Other | | 0.04517 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508358 ave 508358 max 508358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508358 Ave neighs/atom = 127.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473201289458, Press = -0.850535289009524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13546.6 -13546.6 -13719.587 -13719.587 334.6561 334.6561 47558.336 47558.336 -1362.3519 -1362.3519 66000 -13540.632 -13540.632 -13717.274 -13717.274 341.72611 341.72611 47506.537 47506.537 274.97834 274.97834 Loop time of 590.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.041 hours/ns, 1.693 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 589.99 | 589.99 | 589.99 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14469 | 0.14469 | 0.14469 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34549 | 0.34549 | 0.34549 | 0.0 | 0.06 Other | | 0.06474 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508640 ave 508640 max 508640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508640 Ave neighs/atom = 127.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.50962283501, Press = -1.15628960096587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13540.632 -13540.632 -13717.274 -13717.274 341.72611 341.72611 47506.537 47506.537 274.97834 274.97834 67000 -13546.37 -13546.37 -13719.511 -13719.511 334.95256 334.95256 47473.819 47473.819 1124.9777 1124.9777 Loop time of 508.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.216 hours/ns, 1.967 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.86 | 507.86 | 507.86 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14578 | 0.14578 | 0.14578 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32456 | 0.32456 | 0.32456 | 0.0 | 0.06 Other | | 0.04504 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508860 ave 508860 max 508860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508860 Ave neighs/atom = 127.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.512466106849, Press = -0.415033922577912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13546.37 -13546.37 -13719.511 -13719.511 334.95256 334.95256 47473.819 47473.819 1124.9777 1124.9777 68000 -13545.664 -13545.664 -13719.568 -13719.568 336.4299 336.4299 47526.148 47526.148 -361.97943 -361.97943 Loop time of 444.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.398 hours/ns, 2.251 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.84 | 443.84 | 443.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24302 | 0.24302 | 0.24302 | 0.0 | 0.05 Other | | 0.02485 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510324 ave 510324 max 510324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510324 Ave neighs/atom = 127.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.531445591681, Press = 0.00903258395954123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13545.664 -13545.664 -13719.568 -13719.568 336.4299 336.4299 47526.148 47526.148 -361.97943 -361.97943 69000 -13547.096 -13547.096 -13719.487 -13719.487 333.50244 333.50244 47619.854 47619.854 -3187.6072 -3187.6072 Loop time of 397.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.341 hours/ns, 2.517 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.79 | 396.79 | 396.79 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20542 | 0.20542 | 0.20542 | 0.0 | 0.05 Other | | 0.1053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508912 ave 508912 max 508912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508912 Ave neighs/atom = 127.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.525276029242, Press = -1.28820451567032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13547.096 -13547.096 -13719.487 -13719.487 333.50244 333.50244 47619.854 47619.854 -3187.6072 -3187.6072 70000 -13545.706 -13545.706 -13717.956 -13717.956 333.23023 333.23023 47492.767 47492.767 594.14204 594.14204 Loop time of 372.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.378 hours/ns, 2.687 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.78 | 371.78 | 371.78 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.03 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.18362 | 0.18362 | 0.18362 | 0.0 | 0.05 Other | | 0.06522 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506926 ave 506926 max 506926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506926 Ave neighs/atom = 126.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.532743236687, Press = -1.54855048651442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13545.706 -13545.706 -13717.956 -13717.956 333.23023 333.23023 47492.767 47492.767 594.14204 594.14204 71000 -13544.237 -13544.237 -13716.581 -13716.581 333.41062 333.41062 47483.768 47483.768 892.55602 892.55602 Loop time of 385.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.095 hours/ns, 2.594 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.02 | 385.02 | 385.02 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18882 | 0.18882 | 0.18882 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28517 | 0.28517 | 0.28517 | 0.0 | 0.07 Other | | 0.04543 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509416 ave 509416 max 509416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509416 Ave neighs/atom = 127.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.502193812633, Press = -0.394411609125391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13544.237 -13544.237 -13716.581 -13716.581 333.41062 333.41062 47483.768 47483.768 892.55602 892.55602 72000 -13553.016 -13553.016 -13722.388 -13722.388 327.66201 327.66201 47518.084 47518.084 -301.58306 -301.58306 Loop time of 385.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.114 hours/ns, 2.593 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.24 | 385.24 | 385.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22431 | 0.22431 | 0.22431 | 0.0 | 0.06 Other | | 0.02484 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509018 ave 509018 max 509018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509018 Ave neighs/atom = 127.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.480122948839, Press = -0.123906450469273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13553.016 -13553.016 -13722.388 -13722.388 327.66201 327.66201 47518.084 47518.084 -301.58306 -301.58306 73000 -13544 -13544 -13717.897 -13717.897 336.41659 336.41659 47556.749 47556.749 -1285.5967 -1285.5967 Loop time of 390.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.410 hours/ns, 2.562 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.72 | 389.72 | 389.72 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34519 | 0.34519 | 0.34519 | 0.0 | 0.09 Other | | 0.06533 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509466 ave 509466 max 509466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509466 Ave neighs/atom = 127.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45924598825, Press = -0.83172541881757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13544 -13544 -13717.897 -13717.897 336.41659 336.41659 47556.749 47556.749 -1285.5967 -1285.5967 74000 -13552.541 -13552.541 -13721.621 -13721.621 327.09686 327.09686 47472.333 47472.333 1028.748 1028.748 Loop time of 369.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.613 hours/ns, 2.707 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.03 | 369.03 | 369.03 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2441 | 0.2441 | 0.2441 | 0.0 | 0.07 Other | | 0.02496 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507980 ave 507980 max 507980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507980 Ave neighs/atom = 126.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.429158277453, Press = -1.45393915498192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13552.541 -13552.541 -13721.621 -13721.621 327.09686 327.09686 47472.333 47472.333 1028.748 1028.748 75000 -13547.021 -13547.021 -13717.742 -13717.742 330.27156 330.27156 47434.562 47434.562 2260.8065 2260.8065 Loop time of 355.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.833 hours/ns, 2.811 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.39 | 355.39 | 355.39 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23334 | 0.23334 | 0.23334 | 0.0 | 0.07 Other | | 0.02497 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510242 ave 510242 max 510242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510242 Ave neighs/atom = 127.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405755639335, Press = -0.0300061828905266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13547.021 -13547.021 -13717.742 -13717.742 330.27156 330.27156 47434.562 47434.562 2260.8065 2260.8065 76000 -13545.766 -13545.766 -13718.389 -13718.389 333.95028 333.95028 47526.605 47526.605 -427.58952 -427.58952 Loop time of 451.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.435 hours/ns, 2.215 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.08 | 451.08 | 451.08 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30635 | 0.30635 | 0.30635 | 0.0 | 0.07 Other | | 0.04519 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510018 ave 510018 max 510018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510018 Ave neighs/atom = 127.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.394247363809, Press = -0.0595944373762297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13545.766 -13545.766 -13718.389 -13718.389 333.95028 333.95028 47526.605 47526.605 -427.58952 -427.58952 77000 -13549.626 -13549.626 -13719.784 -13719.784 329.18121 329.18121 47538.315 47538.315 -825.05528 -825.05528 Loop time of 422.707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.419 hours/ns, 2.366 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.29 | 422.29 | 422.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12732 | 0.12732 | 0.12732 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24465 | 0.24465 | 0.24465 | 0.0 | 0.06 Other | | 0.04577 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508372 ave 508372 max 508372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508372 Ave neighs/atom = 127.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36039021532, Press = -0.656687133125457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13549.626 -13549.626 -13719.784 -13719.784 329.18121 329.18121 47538.315 47538.315 -825.05528 -825.05528 78000 -13547.708 -13547.708 -13722.866 -13722.866 338.85579 338.85579 47502.693 47502.693 265.79861 265.79861 Loop time of 462.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.527 hours/ns, 2.161 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.24 | 462.24 | 462.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16942 | 0.16942 | 0.16942 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26578 | 0.26578 | 0.26578 | 0.0 | 0.06 Other | | 0.02531 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508438 ave 508438 max 508438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508438 Ave neighs/atom = 127.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.362836191543, Press = -0.840184736013556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13547.708 -13547.708 -13722.866 -13722.866 338.85579 338.85579 47502.693 47502.693 265.79861 265.79861 79000 -13541.087 -13541.087 -13715.311 -13715.311 337.04909 337.04909 47471.624 47471.624 1294.2409 1294.2409 Loop time of 379.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.539 hours/ns, 2.632 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.54 | 379.54 | 379.54 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22248 | 0.22248 | 0.22248 | 0.0 | 0.06 Other | | 0.02524 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509696 ave 509696 max 509696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509696 Ave neighs/atom = 127.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.372056806598, Press = -0.225748622684102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13541.087 -13541.087 -13715.311 -13715.311 337.04909 337.04909 47471.624 47471.624 1294.2409 1294.2409 80000 -13543.872 -13543.872 -13717.553 -13717.553 335.99766 335.99766 47548.808 47548.808 -992.48905 -992.48905 Loop time of 411.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.327 hours/ns, 2.430 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.16 | 411.16 | 411.16 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24532 | 0.24532 | 0.24532 | 0.0 | 0.06 Other | | 0.0249 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508770 ave 508770 max 508770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508770 Ave neighs/atom = 127.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374979139224, Press = 0.341914515244514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13543.872 -13543.872 -13717.553 -13717.553 335.99766 335.99766 47548.808 47548.808 -992.48905 -992.48905 81000 -13545.861 -13545.861 -13718.179 -13718.179 333.36076 333.36076 47587.638 47587.638 -2177.1166 -2177.1166 Loop time of 465.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.213 hours/ns, 2.150 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.81 | 464.81 | 464.81 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20213 | 0.20213 | 0.20213 | 0.0 | 0.04 Other | | 0.04477 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 507450 ave 507450 max 507450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507450 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378985215351, Press = -0.918319195800785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13545.861 -13545.861 -13718.179 -13718.179 333.36076 333.36076 47587.638 47587.638 -2177.1166 -2177.1166 82000 -13543.511 -13543.511 -13716.785 -13716.785 335.21001 335.21001 47502.512 47502.512 354.19981 354.19981 Loop time of 574.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.718 hours/ns, 1.739 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.33 | 574.33 | 574.33 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26386 | 0.26386 | 0.26386 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35001 | 0.35001 | 0.35001 | 0.0 | 0.06 Other | | 0.0442 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506772 ave 506772 max 506772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506772 Ave neighs/atom = 126.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370404473223, Press = -0.740939536243157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13543.511 -13543.511 -13716.785 -13716.785 335.21001 335.21001 47502.512 47502.512 354.19981 354.19981 83000 -13556.318 -13556.318 -13723.92 -13723.92 324.23638 324.23638 47486.365 47486.365 554.80985 554.80985 Loop time of 431.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.846 hours/ns, 2.318 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.97 | 430.97 | 430.97 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10581 | 0.10581 | 0.10581 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29908 | 0.29908 | 0.29908 | 0.0 | 0.07 Other | | 0.07436 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508792 ave 508792 max 508792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508792 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36672863178, Press = -0.447300986585864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13556.318 -13556.318 -13723.92 -13723.92 324.23638 324.23638 47486.365 47486.365 554.80985 554.80985 84000 -13543.663 -13543.663 -13717.062 -13717.062 335.45076 335.45076 47522.829 47522.829 -280.64197 -280.64197 Loop time of 404.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.457 hours/ns, 2.470 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.37 | 404.37 | 404.37 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28243 | 0.28243 | 0.28243 | 0.0 | 0.07 Other | | 0.04468 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509730 ave 509730 max 509730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509730 Ave neighs/atom = 127.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 47513.3001218716 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0