# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56183634698391*${_u_distance} variable latticeconst_converted equal 3.56183634698391*1 lattice fcc ${latticeconst_converted} lattice fcc 3.56183634698391 Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6184 35.6184 35.6184) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00047493 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45187.8714023765 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*1*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45187.8714023765*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45187.8714023765 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15618.305 -15618.305 -15759.499 -15759.499 273.15 273.15 45187.871 45187.871 3337.4428 3337.4428 1000 -15467.862 -15467.862 -15614.107 -15614.107 282.92184 282.92184 45561.447 45561.447 -1388.8592 -1388.8592 Loop time of 33.5721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.326 hours/ns, 29.787 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.122 | 33.122 | 33.122 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09727 | 0.09727 | 0.09727 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29704 | 0.29704 | 0.29704 | 0.0 | 0.88 Other | | 0.05604 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15467.862 -15467.862 -15614.107 -15614.107 282.92184 282.92184 45561.447 45561.447 -1388.8592 -1388.8592 2000 -15478.254 -15478.254 -15613.38 -15613.38 261.41037 261.41037 45531.686 45531.686 -557.73911 -557.73911 Loop time of 33.1585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.606 ns/day, 9.211 hours/ns, 30.158 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.475 | 32.475 | 32.475 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21605 | 0.21605 | 0.21605 | 0.0 | 0.65 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.3844 | 0.3844 | 0.3844 | 0.0 | 1.16 Other | | 0.08256 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892060 ave 892060 max 892060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892060 Ave neighs/atom = 223.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15478.254 -15478.254 -15613.38 -15613.38 261.41037 261.41037 45531.686 45531.686 -557.73911 -557.73911 3000 -15474.275 -15474.275 -15615.474 -15615.474 273.15864 273.15864 45495.236 45495.236 894.74738 894.74738 Loop time of 35.2183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.453 ns/day, 9.783 hours/ns, 28.394 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.539 | 34.539 | 34.539 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15955 | 0.15955 | 0.15955 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41613 | 0.41613 | 0.41613 | 0.0 | 1.18 Other | | 0.1035 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891768 ave 891768 max 891768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891768 Ave neighs/atom = 222.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15474.275 -15474.275 -15615.474 -15615.474 273.15864 273.15864 45495.236 45495.236 894.74738 894.74738 4000 -15474.956 -15474.956 -15613.573 -15613.573 268.16337 268.16337 45530.788 45530.788 -369.41782 -369.41782 Loop time of 34.5902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.498 ns/day, 9.608 hours/ns, 28.910 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.886 | 33.886 | 33.886 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46769 | 0.46769 | 0.46769 | 0.0 | 1.35 Other | | 0.08299 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892288 ave 892288 max 892288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892288 Ave neighs/atom = 223.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15474.956 -15474.956 -15613.573 -15613.573 268.16337 268.16337 45530.788 45530.788 -369.41782 -369.41782 5000 -15475.453 -15475.453 -15615.794 -15615.794 271.49755 271.49755 45536.903 45536.903 -650.90856 -650.90856 Loop time of 34.7956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.665 hours/ns, 28.739 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.02 | 34.02 | 34.02 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11666 | 0.11666 | 0.11666 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61571 | 0.61571 | 0.61571 | 0.0 | 1.77 Other | | 0.043 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892246 ave 892246 max 892246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892246 Ave neighs/atom = 223.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.100648567401, Press = -240.598318783051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15475.453 -15475.453 -15615.794 -15615.794 271.49755 271.49755 45536.903 45536.903 -650.90856 -650.90856 6000 -15473.479 -15473.479 -15616.466 -15616.466 276.61778 276.61778 45459.708 45459.708 2293.3138 2293.3138 Loop time of 35.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.459 ns/day, 9.761 hours/ns, 28.457 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.587 | 34.587 | 34.587 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058576 | 0.058576 | 0.058576 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4722 | 0.4722 | 0.4722 | 0.0 | 1.34 Other | | 0.02292 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892452 ave 892452 max 892452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892452 Ave neighs/atom = 223.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.548315855881, Press = -5.80777825879911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15473.479 -15473.479 -15616.466 -15616.466 276.61778 276.61778 45459.708 45459.708 2293.3138 2293.3138 7000 -15476.913 -15476.913 -15617.109 -15617.109 271.21725 271.21725 45533.907 45533.907 -659.00976 -659.00976 Loop time of 34.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.472 ns/day, 9.708 hours/ns, 28.613 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.388 | 34.388 | 34.388 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1173 | 0.1173 | 0.1173 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40076 | 0.40076 | 0.40076 | 0.0 | 1.15 Other | | 0.04315 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892754 ave 892754 max 892754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892754 Ave neighs/atom = 223.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.138330321486, Press = 28.9841011227292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15476.913 -15476.913 -15617.109 -15617.109 271.21725 271.21725 45533.907 45533.907 -659.00976 -659.00976 8000 -15473.445 -15473.445 -15615.479 -15615.479 274.77432 274.77432 45551.909 45551.909 -1236.0376 -1236.0376 Loop time of 34.5758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.922 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.097 | 34.097 | 34.097 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3386 | 0.3386 | 0.3386 | 0.0 | 0.98 Other | | 0.02272 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892570 ave 892570 max 892570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892570 Ave neighs/atom = 223.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.815727364348, Press = -8.40616265742082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15473.445 -15473.445 -15615.479 -15615.479 274.77432 274.77432 45551.909 45551.909 -1236.0376 -1236.0376 9000 -15478.66 -15478.66 -15618.682 -15618.682 270.88202 270.88202 45495.665 45495.665 701.69449 701.69449 Loop time of 34.9004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.695 hours/ns, 28.653 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.344 | 34.344 | 34.344 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1454 | 0.1454 | 0.1454 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34836 | 0.34836 | 0.34836 | 0.0 | 1.00 Other | | 0.06268 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892172 ave 892172 max 892172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892172 Ave neighs/atom = 223.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.494184779809, Press = -2.6054379818219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15478.66 -15478.66 -15618.682 -15618.682 270.88202 270.88202 45495.665 45495.665 701.69449 701.69449 10000 -15473.786 -15473.786 -15613.619 -15613.619 270.51782 270.51782 45518.848 45518.848 116.81888 116.81888 Loop time of 34.613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.615 hours/ns, 28.891 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.977 | 33.977 | 33.977 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098068 | 0.098068 | 0.098068 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42493 | 0.42493 | 0.42493 | 0.0 | 1.23 Other | | 0.113 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892642 ave 892642 max 892642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892642 Ave neighs/atom = 223.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.142894428977, Press = 4.39589422152917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15473.786 -15473.786 -15613.619 -15613.619 270.51782 270.51782 45518.848 45518.848 116.81888 116.81888 11000 -15478.177 -15478.177 -15616.815 -15616.815 268.20382 268.20382 45548.921 45548.921 -1224.7191 -1224.7191 Loop time of 33.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.417 hours/ns, 29.498 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.198 | 33.198 | 33.198 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52139 | 0.52139 | 0.52139 | 0.0 | 1.54 Other | | 0.02354 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892384 ave 892384 max 892384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892384 Ave neighs/atom = 223.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.217847320125, Press = -2.54148366017063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15478.177 -15478.177 -15616.815 -15616.815 268.20382 268.20382 45548.921 45548.921 -1224.7191 -1224.7191 12000 -15476.36 -15476.36 -15619.008 -15619.008 275.96247 275.96247 45480.906 45480.906 1408.0507 1408.0507 Loop time of 31.8142 on 1 procs for 1000 steps with 4000 atoms Performance: 2.716 ns/day, 8.837 hours/ns, 31.432 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.245 | 31.245 | 31.245 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13688 | 0.13688 | 0.13688 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28833 | 0.28833 | 0.28833 | 0.0 | 0.91 Other | | 0.144 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892230 ave 892230 max 892230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892230 Ave neighs/atom = 223.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.008796540924, Press = -4.82860738791945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15476.36 -15476.36 -15619.008 -15619.008 275.96247 275.96247 45480.906 45480.906 1408.0507 1408.0507 13000 -15475.607 -15475.607 -15615.634 -15615.634 270.89116 270.89116 45490.854 45490.854 1053.1864 1053.1864 Loop time of 31.9519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.297 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.377 | 31.377 | 31.377 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13902 | 0.13902 | 0.13902 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39376 | 0.39376 | 0.39376 | 0.0 | 1.23 Other | | 0.04253 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892920 ave 892920 max 892920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892920 Ave neighs/atom = 223.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.121098139406, Press = 8.16712944969868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15475.607 -15475.607 -15615.634 -15615.634 270.89116 270.89116 45490.854 45490.854 1053.1864 1053.1864 14000 -15477.429 -15477.429 -15617.639 -15617.639 271.24563 271.24563 45554.321 45554.321 -1481.5025 -1481.5025 Loop time of 31.8236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.715 ns/day, 8.840 hours/ns, 31.423 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.293 | 31.293 | 31.293 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19783 | 0.19783 | 0.19783 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30977 | 0.30977 | 0.30977 | 0.0 | 0.97 Other | | 0.02306 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892538 ave 892538 max 892538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892538 Ave neighs/atom = 223.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.022306483403, Press = -0.420648232635296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15477.429 -15477.429 -15617.639 -15617.639 271.24563 271.24563 45554.321 45554.321 -1481.5025 -1481.5025 15000 -15475.354 -15475.354 -15616.393 -15616.393 272.84892 272.84892 45509.417 45509.417 357.82079 357.82079 Loop time of 32.9254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.624 ns/day, 9.146 hours/ns, 30.372 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.365 | 32.365 | 32.365 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13646 | 0.13646 | 0.13646 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40031 | 0.40031 | 0.40031 | 0.0 | 1.22 Other | | 0.02332 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892070 ave 892070 max 892070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892070 Ave neighs/atom = 223.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.114222256211, Press = -1.21370750907748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15475.354 -15475.354 -15616.393 -15616.393 272.84892 272.84892 45509.417 45509.417 357.82079 357.82079 16000 -15475.872 -15475.872 -15617.532 -15617.532 274.05248 274.05248 45510.556 45510.556 264.67637 264.67637 Loop time of 32.0254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.225 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.453 | 31.453 | 31.453 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19005 | 0.19005 | 0.19005 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35935 | 0.35935 | 0.35935 | 0.0 | 1.12 Other | | 0.02288 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892532 ave 892532 max 892532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892532 Ave neighs/atom = 223.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.011071265902, Press = 1.1965678638298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15475.872 -15475.872 -15617.532 -15617.532 274.05248 274.05248 45510.556 45510.556 264.67637 264.67637 17000 -15477.553 -15477.553 -15617.655 -15617.655 271.03841 271.03841 45546.529 45546.529 -1182.6243 -1182.6243 Loop time of 32.194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.684 ns/day, 8.943 hours/ns, 31.062 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.673 | 31.673 | 31.673 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096969 | 0.096969 | 0.096969 | 0.0 | 0.30 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.38071 | 0.38071 | 0.38071 | 0.0 | 1.18 Other | | 0.0431 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892530 ave 892530 max 892530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892530 Ave neighs/atom = 223.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.098918656789, Press = -0.170466051130682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15477.553 -15477.553 -15617.655 -15617.655 271.03841 271.03841 45546.529 45546.529 -1182.6243 -1182.6243 18000 -15476.484 -15476.484 -15619.307 -15619.307 276.3015 276.3015 45499.486 45499.486 627.63994 627.63994 Loop time of 31.3462 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.707 hours/ns, 31.902 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.774 | 30.774 | 30.774 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13743 | 0.13743 | 0.13743 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37182 | 0.37182 | 0.37182 | 0.0 | 1.19 Other | | 0.06286 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892328 ave 892328 max 892328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892328 Ave neighs/atom = 223.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.968786831416, Press = -4.29561598401858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15476.484 -15476.484 -15619.307 -15619.307 276.3015 276.3015 45499.486 45499.486 627.63994 627.63994 19000 -15476.872 -15476.872 -15617.33 -15617.33 271.72615 271.72615 45475.393 45475.393 1592.4026 1592.4026 Loop time of 32.4322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.664 ns/day, 9.009 hours/ns, 30.834 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.799 | 31.799 | 31.799 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20761 | 0.20761 | 0.20761 | 0.0 | 0.64 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34994 | 0.34994 | 0.34994 | 0.0 | 1.08 Other | | 0.07593 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892752 ave 892752 max 892752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892752 Ave neighs/atom = 223.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.074996856798, Press = 3.07042929905786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15476.872 -15476.872 -15617.33 -15617.33 271.72615 271.72615 45475.393 45475.393 1592.4026 1592.4026 20000 -15471.647 -15471.647 -15612.839 -15612.839 273.14593 273.14593 45561.658 45561.658 -1445.4298 -1445.4298 Loop time of 32.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.629 ns/day, 9.130 hours/ns, 30.426 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.253 | 32.253 | 32.253 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098179 | 0.098179 | 0.098179 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45145 | 0.45145 | 0.45145 | 0.0 | 1.37 Other | | 0.0637 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892784 ave 892784 max 892784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892784 Ave neighs/atom = 223.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.177669208105, Press = 0.572379476240051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15471.647 -15471.647 -15612.839 -15612.839 273.14593 273.14593 45561.658 45561.658 -1445.4298 -1445.4298 21000 -15475.234 -15475.234 -15617.163 -15617.163 274.572 274.572 45514.827 45514.827 151.68203 151.68203 Loop time of 33.0606 on 1 procs for 1000 steps with 4000 atoms Performance: 2.613 ns/day, 9.183 hours/ns, 30.247 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.524 | 32.524 | 32.524 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09859 | 0.09859 | 0.09859 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41445 | 0.41445 | 0.41445 | 0.0 | 1.25 Other | | 0.02379 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892098 ave 892098 max 892098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892098 Ave neighs/atom = 223.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.278462429341, Press = -1.9400897473877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15475.234 -15475.234 -15617.163 -15617.163 274.572 274.572 45514.827 45514.827 151.68203 151.68203 22000 -15472.143 -15472.143 -15613.204 -15613.204 272.89216 272.89216 45498.328 45498.328 1023.8289 1023.8289 Loop time of 31.8328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.414 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.202 | 31.202 | 31.202 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16673 | 0.16673 | 0.16673 | 0.0 | 0.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.40082 | 0.40082 | 0.40082 | 0.0 | 1.26 Other | | 0.0631 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892652 ave 892652 max 892652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892652 Ave neighs/atom = 223.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.429078337572, Press = 0.961431414708862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15472.143 -15472.143 -15613.204 -15613.204 272.89216 272.89216 45498.328 45498.328 1023.8289 1023.8289 23000 -15475.082 -15475.082 -15616.26 -15616.26 273.11806 273.11806 45536.024 45536.024 -600.14923 -600.14923 Loop time of 31.5789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.736 ns/day, 8.772 hours/ns, 31.667 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.855 | 30.855 | 30.855 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.54 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47043 | 0.47043 | 0.47043 | 0.0 | 1.49 Other | | 0.08308 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892596 ave 892596 max 892596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892596 Ave neighs/atom = 223.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.538815694742, Press = 0.455321277848829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15475.082 -15475.082 -15616.26 -15616.26 273.11806 273.11806 45536.024 45536.024 -600.14923 -600.14923 24000 -15470.749 -15470.749 -15615.34 -15615.34 279.72082 279.72082 45531.002 45531.002 -357.78883 -357.78883 Loop time of 32.303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.675 ns/day, 8.973 hours/ns, 30.957 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.655 | 31.655 | 31.655 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.36 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.49216 | 0.49216 | 0.49216 | 0.0 | 1.52 Other | | 0.03881 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892446 ave 892446 max 892446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892446 Ave neighs/atom = 223.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.606240486595, Press = -0.984494286807762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15470.749 -15470.749 -15615.34 -15615.34 279.72082 279.72082 45531.002 45531.002 -357.78883 -357.78883 25000 -15477.788 -15477.788 -15617.179 -15617.179 269.66122 269.66122 45489.463 45489.463 991.21518 991.21518 Loop time of 32.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.155 hours/ns, 30.341 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.252 | 32.252 | 32.252 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21847 | 0.21847 | 0.21847 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43329 | 0.43329 | 0.43329 | 0.0 | 1.31 Other | | 0.05435 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892440 ave 892440 max 892440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892440 Ave neighs/atom = 223.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.589510724122, Press = 0.0746134318130804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15477.788 -15477.788 -15617.179 -15617.179 269.66122 269.66122 45489.463 45489.463 991.21518 991.21518 26000 -15475.054 -15475.054 -15614.276 -15614.276 269.33429 269.33429 45545.359 45545.359 -914.42598 -914.42598 Loop time of 32.3918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.667 ns/day, 8.998 hours/ns, 30.872 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.801 | 31.801 | 31.801 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20885 | 0.20885 | 0.20885 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3441 | 0.3441 | 0.3441 | 0.0 | 1.06 Other | | 0.03805 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892680 ave 892680 max 892680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892680 Ave neighs/atom = 223.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.605863226587, Press = 1.81783441119092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15475.054 -15475.054 -15614.276 -15614.276 269.33429 269.33429 45545.359 45545.359 -914.42598 -914.42598 27000 -15475.669 -15475.669 -15615.46 -15615.46 270.43562 270.43562 45564.644 45564.644 -1670.1347 -1670.1347 Loop time of 32.1771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.938 hours/ns, 31.078 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.453 | 31.453 | 31.453 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53358 | 0.53358 | 0.53358 | 0.0 | 1.66 Other | | 0.08323 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892210 ave 892210 max 892210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892210 Ave neighs/atom = 223.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.541907503065, Press = -2.94747965250035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15475.669 -15475.669 -15615.46 -15615.46 270.43562 270.43562 45564.644 45564.644 -1670.1347 -1670.1347 28000 -15477.533 -15477.533 -15614.987 -15614.987 265.91469 265.91469 45466.31 45466.31 1992.4541 1992.4541 Loop time of 31.9589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.877 hours/ns, 31.290 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.347 | 31.347 | 31.347 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41088 | 0.41088 | 0.41088 | 0.0 | 1.29 Other | | 0.08296 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892280 ave 892280 max 892280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892280 Ave neighs/atom = 223.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.573659674369, Press = -0.140713443400007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15477.533 -15477.533 -15614.987 -15614.987 265.91469 265.91469 45466.31 45466.31 1992.4541 1992.4541 29000 -15470.403 -15470.403 -15610.773 -15610.773 271.55502 271.55502 45532.332 45532.332 -170.34474 -170.34474 Loop time of 31.8608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.850 hours/ns, 31.387 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.319 | 31.319 | 31.319 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11683 | 0.11683 | 0.11683 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34163 | 0.34163 | 0.34163 | 0.0 | 1.07 Other | | 0.08315 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892924 ave 892924 max 892924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892924 Ave neighs/atom = 223.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.620637370157, Press = 1.35905210442938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15470.403 -15470.403 -15610.773 -15610.773 271.55502 271.55502 45532.332 45532.332 -170.34474 -170.34474 30000 -15475.84 -15475.84 -15616.701 -15616.701 272.50448 272.50448 45546.683 45546.683 -1087.9262 -1087.9262 Loop time of 31.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.831 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.769 | 30.769 | 30.769 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14484 | 0.14484 | 0.14484 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41908 | 0.41908 | 0.41908 | 0.0 | 1.33 Other | | 0.08325 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892310 ave 892310 max 892310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892310 Ave neighs/atom = 223.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.689310374344, Press = -1.00070575668627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15475.84 -15475.84 -15616.701 -15616.701 272.50448 272.50448 45546.683 45546.683 -1087.9262 -1087.9262 31000 -15471.405 -15471.405 -15617.563 -15617.563 282.75268 282.75268 45487.528 45487.528 1261.552 1261.552 Loop time of 30.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.865 ns/day, 8.376 hours/ns, 33.165 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.529 | 29.529 | 29.529 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22905 | 0.22905 | 0.22905 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35306 | 0.35306 | 0.35306 | 0.0 | 1.17 Other | | 0.04098 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892258 ave 892258 max 892258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892258 Ave neighs/atom = 223.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.77356432036, Press = -0.726736345594812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15471.405 -15471.405 -15617.563 -15617.563 282.75268 282.75268 45487.528 45487.528 1261.552 1261.552 32000 -15476.247 -15476.247 -15614.472 -15614.472 267.40705 267.40705 45516.715 45516.715 141.11975 141.11975 Loop time of 31.4334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.731 hours/ns, 31.813 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.759 | 30.759 | 30.759 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22004 | 0.22004 | 0.22004 | 0.0 | 0.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39093 | 0.39093 | 0.39093 | 0.0 | 1.24 Other | | 0.06301 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892764 ave 892764 max 892764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892764 Ave neighs/atom = 223.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.811465227671, Press = 1.83738604837932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15476.247 -15476.247 -15614.472 -15614.472 267.40705 267.40705 45516.715 45516.715 141.11975 141.11975 33000 -15474.164 -15474.164 -15613.03 -15613.03 268.6459 268.6459 45606.675 45606.675 -3271.2359 -3271.2359 Loop time of 31.5317 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.714 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.902 | 30.902 | 30.902 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19701 | 0.19701 | 0.19701 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41008 | 0.41008 | 0.41008 | 0.0 | 1.30 Other | | 0.02298 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892528 ave 892528 max 892528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892528 Ave neighs/atom = 223.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.875488916386, Press = -1.98023927760226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15474.164 -15474.164 -15613.03 -15613.03 268.6459 268.6459 45606.675 45606.675 -3271.2359 -3271.2359 34000 -15476.729 -15476.729 -15617.836 -15617.836 272.98128 272.98128 45469.077 45469.077 1766.899 1766.899 Loop time of 31.148 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.652 hours/ns, 32.105 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.522 | 30.522 | 30.522 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4249 | 0.4249 | 0.4249 | 0.0 | 1.36 Other | | 0.04355 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891572 ave 891572 max 891572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891572 Ave neighs/atom = 222.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854875394252, Press = -0.94840317760082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15476.729 -15476.729 -15617.836 -15617.836 272.98128 272.98128 45469.077 45469.077 1766.899 1766.899 35000 -15473.801 -15473.801 -15615.966 -15615.966 275.02655 275.02655 45514.718 45514.718 172.55102 172.55102 Loop time of 30.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 2.817 ns/day, 8.519 hours/ns, 32.606 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.179 | 30.179 | 30.179 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11698 | 0.11698 | 0.11698 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31085 | 0.31085 | 0.31085 | 0.0 | 1.01 Other | | 0.06257 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892758 ave 892758 max 892758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892758 Ave neighs/atom = 223.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.894527165619, Press = 0.974789377893151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15473.801 -15473.801 -15615.966 -15615.966 275.02655 275.02655 45514.718 45514.718 172.55102 172.55102 36000 -15478.09 -15478.09 -15617.321 -15617.321 269.35151 269.35151 45538.267 45538.267 -889.39663 -889.39663 Loop time of 30.3473 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.430 hours/ns, 32.952 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.918 | 29.918 | 29.918 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095961 | 0.095961 | 0.095961 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31046 | 0.31046 | 0.31046 | 0.0 | 1.02 Other | | 0.02271 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892652 ave 892652 max 892652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892652 Ave neighs/atom = 223.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.880780652965, Press = -0.293703853828213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15478.09 -15478.09 -15617.321 -15617.321 269.35151 269.35151 45538.267 45538.267 -889.39663 -889.39663 37000 -15471.438 -15471.438 -15615.313 -15615.313 278.33585 278.33585 45495.611 45495.611 1062.7234 1062.7234 Loop time of 31.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.810 hours/ns, 31.529 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.095 | 31.095 | 31.095 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46096 | 0.46096 | 0.46096 | 0.0 | 1.45 Other | | 0.04341 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892260 ave 892260 max 892260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892260 Ave neighs/atom = 223.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.880850104101, Press = -0.471229192929142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15471.438 -15471.438 -15615.313 -15615.313 278.33585 278.33585 45495.611 45495.611 1062.7234 1062.7234 38000 -15474.612 -15474.612 -15617.632 -15617.632 276.68198 276.68198 45509.996 45509.996 335.54913 335.54913 Loop time of 28.8174 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.005 hours/ns, 34.701 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.215 | 28.215 | 28.215 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058016 | 0.058016 | 0.058016 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50147 | 0.50147 | 0.50147 | 0.0 | 1.74 Other | | 0.04307 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892680 ave 892680 max 892680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892680 Ave neighs/atom = 223.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.921739220507, Press = 2.16422228200841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15474.612 -15474.612 -15617.632 -15617.632 276.68198 276.68198 45509.996 45509.996 335.54913 335.54913 39000 -15472.583 -15472.583 -15615.04 -15615.04 275.59111 275.59111 45586.985 45586.985 -2520.9315 -2520.9315 Loop time of 30.8365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.566 hours/ns, 32.429 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.261 | 30.261 | 30.261 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.33 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.37902 | 0.37902 | 0.37902 | 0.0 | 1.23 Other | | 0.09496 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892484 ave 892484 max 892484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892484 Ave neighs/atom = 223.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.976855987911, Press = -0.719479311126945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15472.583 -15472.583 -15615.04 -15615.04 275.59111 275.59111 45586.985 45586.985 -2520.9315 -2520.9315 40000 -15476.123 -15476.123 -15614.984 -15614.984 268.63562 268.63562 45485.062 45485.062 1251.6544 1251.6544 Loop time of 30.8879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.375 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.281 | 30.281 | 30.281 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11599 | 0.11599 | 0.11599 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38864 | 0.38864 | 0.38864 | 0.0 | 1.26 Other | | 0.1027 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891688 ave 891688 max 891688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891688 Ave neighs/atom = 222.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.962199360082, Press = -0.861247387585101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15476.123 -15476.123 -15614.984 -15614.984 268.63562 268.63562 45485.062 45485.062 1251.6544 1251.6544 41000 -15473.509 -15473.509 -15617.746 -15617.746 279.03631 279.03631 45500.597 45500.597 692.18091 692.18091 Loop time of 30.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.805 ns/day, 8.557 hours/ns, 32.464 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.161 | 30.161 | 30.161 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40236 | 0.40236 | 0.40236 | 0.0 | 1.31 Other | | 0.08338 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892600 ave 892600 max 892600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892600 Ave neighs/atom = 223.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.974252461671, Press = 1.19936028910897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15473.509 -15473.509 -15617.746 -15617.746 279.03631 279.03631 45500.597 45500.597 692.18091 692.18091 42000 -15472.606 -15472.606 -15614.298 -15614.298 274.1132 274.1132 45559.683 45559.683 -1413.1 -1413.1 Loop time of 29.2529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.954 ns/day, 8.126 hours/ns, 34.185 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.764 | 28.764 | 28.764 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096494 | 0.096494 | 0.096494 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32949 | 0.32949 | 0.32949 | 0.0 | 1.13 Other | | 0.06282 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892822 ave 892822 max 892822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892822 Ave neighs/atom = 223.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 45519.083340684 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0