# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049998879432679*${_u_distance} variable latticeconst_converted equal 4.049998879432679*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999887943268 Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0698596988 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0698596988*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0698596988 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.766 -13298.766 -13439.96 -13439.96 273.15 273.15 66430.07 66430.07 2270.2437 2270.2437 1000 -13136.164 -13136.164 -13284.867 -13284.867 287.67757 287.67757 67854.471 67854.471 316.20887 316.20887 Loop time of 54.431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.120 hours/ns, 18.372 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.208 | 54.208 | 54.208 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03911 | 0.03911 | 0.03911 | 0.0 | 0.07 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.30 Other | | 0.01923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13136.164 -13136.164 -13284.867 -13284.867 287.67757 287.67757 67854.471 67854.471 316.20887 316.20887 2000 -13153.421 -13153.421 -13290.687 -13290.687 265.55022 265.55022 67826.415 67826.415 -135.89412 -135.89412 Loop time of 55.6343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.454 hours/ns, 17.975 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.401 | 55.401 | 55.401 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038671 | 0.038671 | 0.038671 | 0.0 | 0.07 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.17482 | 0.17482 | 0.17482 | 0.0 | 0.31 Other | | 0.01934 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320726.0 ave 320726 max 320726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320726 Ave neighs/atom = 80.181500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13153.421 -13153.421 -13290.687 -13290.687 265.55022 265.55022 67826.415 67826.415 -135.89412 -135.89412 3000 -13144.883 -13144.883 -13290.209 -13290.209 281.14234 281.14234 67826.174 67826.174 44.755146 44.755146 Loop time of 56.0926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.581 hours/ns, 17.828 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.778 | 55.778 | 55.778 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055916 | 0.055916 | 0.055916 | 0.0 | 0.10 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.23917 | 0.23917 | 0.23917 | 0.0 | 0.43 Other | | 0.0193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320634.0 ave 320634 max 320634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320634 Ave neighs/atom = 80.158500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13144.883 -13144.883 -13290.209 -13290.209 281.14234 281.14234 67826.174 67826.174 44.755146 44.755146 4000 -13150.494 -13150.494 -13290.923 -13290.923 271.66964 271.66964 67830.051 67830.051 -155.48724 -155.48724 Loop time of 54.2412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.067 hours/ns, 18.436 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.993 | 53.993 | 53.993 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039133 | 0.039133 | 0.039133 | 0.0 | 0.07 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.18753 | 0.18753 | 0.18753 | 0.0 | 0.35 Other | | 0.02136 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320798.0 ave 320798 max 320798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320798 Ave neighs/atom = 80.199500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13150.494 -13150.494 -13290.923 -13290.923 271.66964 271.66964 67830.051 67830.051 -155.48724 -155.48724 5000 -13145.038 -13145.038 -13289.318 -13289.318 279.11982 279.11982 67883.584 67883.584 -453.0618 -453.0618 Loop time of 53.1964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.777 hours/ns, 18.798 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.885 | 52.885 | 52.885 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078474 | 0.078474 | 0.078474 | 0.0 | 0.15 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21266 | 0.21266 | 0.21266 | 0.0 | 0.40 Other | | 0.02025 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320668.0 ave 320668 max 320668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320668 Ave neighs/atom = 80.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.391785304641, Press = 73.1557102323332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13145.038 -13145.038 -13289.318 -13289.318 279.11982 279.11982 67883.584 67883.584 -453.0618 -453.0618 6000 -13149.52 -13149.52 -13289.414 -13289.414 270.63312 270.63312 67746.869 67746.869 816.58386 816.58386 Loop time of 56.3522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.653 hours/ns, 17.746 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.022 | 56.022 | 56.022 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042466 | 0.042466 | 0.042466 | 0.0 | 0.08 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.26852 | 0.26852 | 0.26852 | 0.0 | 0.48 Other | | 0.01943 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320580.0 ave 320580 max 320580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320580 Ave neighs/atom = 80.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91406464915, Press = 35.3649224112571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13149.52 -13149.52 -13289.414 -13289.414 270.63312 270.63312 67746.869 67746.869 816.58386 816.58386 7000 -13146.64 -13146.64 -13288.12 -13288.12 273.70278 273.70278 67702.214 67702.214 1478.0647 1478.0647 Loop time of 54.3347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.404 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.088 | 54.088 | 54.088 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039289 | 0.039289 | 0.039289 | 0.0 | 0.07 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.18796 | 0.18796 | 0.18796 | 0.0 | 0.35 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320958.0 ave 320958 max 320958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320958 Ave neighs/atom = 80.239500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.315965893521, Press = -9.0910667037364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13146.64 -13146.64 -13288.12 -13288.12 273.70278 273.70278 67702.214 67702.214 1478.0647 1478.0647 8000 -13147.72 -13147.72 -13287.738 -13287.738 270.87306 270.87306 67859.873 67859.873 -125.00559 -125.00559 Loop time of 55.1478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.319 hours/ns, 18.133 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.92 | 54.92 | 54.92 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039018 | 0.039018 | 0.039018 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16898 | 0.16898 | 0.16898 | 0.0 | 0.31 Other | | 0.01999 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321332.0 ave 321332 max 321332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321332 Ave neighs/atom = 80.333000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.087279560435, Press = -7.05228818268406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13147.72 -13147.72 -13287.738 -13287.738 270.87306 270.87306 67859.873 67859.873 -125.00559 -125.00559 9000 -13145.11 -13145.11 -13287.972 -13287.972 276.3761 276.3761 67905.323 67905.323 -605.3468 -605.3468 Loop time of 56.441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.678 hours/ns, 17.718 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.151 | 56.151 | 56.151 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039046 | 0.039046 | 0.039046 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.23162 | 0.23162 | 0.23162 | 0.0 | 0.41 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320810.0 ave 320810 max 320810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320810 Ave neighs/atom = 80.202500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.795994640588, Press = 3.55077059026337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13145.11 -13145.11 -13287.972 -13287.972 276.3761 276.3761 67905.323 67905.323 -605.3468 -605.3468 10000 -13149.007 -13149.007 -13288.408 -13288.408 269.68044 269.68044 67802.055 67802.055 383.45608 383.45608 Loop time of 55.8979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.527 hours/ns, 17.890 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.57 | 55.57 | 55.57 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079237 | 0.079237 | 0.079237 | 0.0 | 0.14 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.22906 | 0.22906 | 0.22906 | 0.0 | 0.41 Other | | 0.01936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320540.0 ave 320540 max 320540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320540 Ave neighs/atom = 80.135000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.954538431067, Press = 5.71406728608088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13149.007 -13149.007 -13288.408 -13288.408 269.68044 269.68044 67802.055 67802.055 383.45608 383.45608 11000 -13146.531 -13146.531 -13289.807 -13289.807 277.17819 277.17819 67777.348 67777.348 563.34656 563.34656 Loop time of 53.7326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.926 hours/ns, 18.611 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.454 | 53.454 | 53.454 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040612 | 0.040612 | 0.040612 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21848 | 0.21848 | 0.21848 | 0.0 | 0.41 Other | | 0.01956 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320920.0 ave 320920 max 320920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320920 Ave neighs/atom = 80.230000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911249711927, Press = -0.037553038600742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13146.531 -13146.531 -13289.807 -13289.807 277.17819 277.17819 67777.348 67777.348 563.34656 563.34656 12000 -13148.224 -13148.224 -13290.211 -13290.211 274.6841 274.6841 67877.318 67877.318 -487.39122 -487.39122 Loop time of 57.3703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.506 ns/day, 15.936 hours/ns, 17.431 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.063 | 57.063 | 57.063 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068661 | 0.068661 | 0.068661 | 0.0 | 0.12 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.35 Other | | 0.03938 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320876.0 ave 320876 max 320876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320876 Ave neighs/atom = 80.219000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.80506920229, Press = -2.16990967695128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13148.224 -13148.224 -13290.211 -13290.211 274.6841 274.6841 67877.318 67877.318 -487.39122 -487.39122 13000 -13151.952 -13151.952 -13291.848 -13291.848 270.6387 270.6387 67866.356 67866.356 -570.82311 -570.82311 Loop time of 57.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.048 hours/ns, 17.309 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.546 | 57.546 | 57.546 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039188 | 0.039188 | 0.039188 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17013 | 0.17013 | 0.17013 | 0.0 | 0.29 Other | | 0.01943 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320676.0 ave 320676 max 320676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320676 Ave neighs/atom = 80.169000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.603530245207, Press = 3.48087312834363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13151.952 -13151.952 -13291.848 -13291.848 270.6387 270.6387 67866.356 67866.356 -570.82311 -570.82311 14000 -13145.172 -13145.172 -13287.645 -13287.645 275.6245 275.6245 67720.882 67720.882 1281.3203 1281.3203 Loop time of 54.6866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.191 hours/ns, 18.286 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.44 | 54.44 | 54.44 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039162 | 0.039162 | 0.039162 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18854 | 0.18854 | 0.18854 | 0.0 | 0.34 Other | | 0.01929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320626.0 ave 320626 max 320626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320626 Ave neighs/atom = 80.156500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.638146424974, Press = 1.955906567035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13145.172 -13145.172 -13287.645 -13287.645 275.6245 275.6245 67720.882 67720.882 1281.3203 1281.3203 15000 -13151.774 -13151.774 -13290.55 -13290.55 268.47155 268.47155 67789.925 67789.925 292.63916 292.63916 Loop time of 56.2656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.629 hours/ns, 17.773 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.995 | 55.995 | 55.995 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038876 | 0.038876 | 0.038876 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 0.38 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321300.0 ave 321300 max 321300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321300 Ave neighs/atom = 80.325000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.61450439939, Press = -2.34999826194869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13151.774 -13151.774 -13290.55 -13290.55 268.47155 268.47155 67789.925 67789.925 292.63916 292.63916 16000 -13146.54 -13146.54 -13287.243 -13287.243 272.19937 272.19937 67881.784 67881.784 -279.41876 -279.41876 Loop time of 55.3091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.364 hours/ns, 18.080 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.029 | 55.029 | 55.029 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039182 | 0.039182 | 0.039182 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.2087 | 0.2087 | 0.2087 | 0.0 | 0.38 Other | | 0.03251 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320884.0 ave 320884 max 320884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320884 Ave neighs/atom = 80.221000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.568602007836, Press = -0.213183553124798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13146.54 -13146.54 -13287.243 -13287.243 272.19937 272.19937 67881.784 67881.784 -279.41876 -279.41876 17000 -13151.701 -13151.701 -13291.202 -13291.202 269.8745 269.8745 67823.786 67823.786 -66.02648 -66.02648 Loop time of 54.5042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.140 hours/ns, 18.347 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.259 | 54.259 | 54.259 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038874 | 0.038874 | 0.038874 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18711 | 0.18711 | 0.18711 | 0.0 | 0.34 Other | | 0.0195 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320698.0 ave 320698 max 320698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320698 Ave neighs/atom = 80.174500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.512756334099, Press = 1.53917717874646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13151.701 -13151.701 -13291.202 -13291.202 269.8745 269.8745 67823.786 67823.786 -66.02648 -66.02648 18000 -13145.84 -13145.84 -13287.557 -13287.557 274.16109 274.16109 67819.608 67819.608 301.13525 301.13525 Loop time of 55.9666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.546 hours/ns, 17.868 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.669 | 55.669 | 55.669 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06383 | 0.06383 | 0.06383 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.2146 | 0.2146 | 0.2146 | 0.0 | 0.38 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320914.0 ave 320914 max 320914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320914 Ave neighs/atom = 80.228500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.422368958691, Press = 0.360533396166573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13145.84 -13145.84 -13287.557 -13287.557 274.16109 274.16109 67819.608 67819.608 301.13525 301.13525 19000 -13150.776 -13150.776 -13288.846 -13288.846 267.10484 267.10484 67823.773 67823.773 121.4518 121.4518 Loop time of 51.2603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.239 hours/ns, 19.508 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.031 | 51.031 | 51.031 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039375 | 0.039375 | 0.039375 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 0.33 Other | | 0.01949 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320712.0 ave 320712 max 320712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320712 Ave neighs/atom = 80.178000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.450865574312, Press = -0.431015972096067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13150.776 -13150.776 -13288.846 -13288.846 267.10484 267.10484 67823.773 67823.773 121.4518 121.4518 20000 -13146.529 -13146.529 -13288.821 -13288.821 275.2743 275.2743 67853.253 67853.253 -135.14871 -135.14871 Loop time of 58.7989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.333 hours/ns, 17.007 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.528 | 58.528 | 58.528 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039734 | 0.039734 | 0.039734 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.21172 | 0.21172 | 0.21172 | 0.0 | 0.36 Other | | 0.01973 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320866.0 ave 320866 max 320866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320866 Ave neighs/atom = 80.216500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.520791017068, Press = -0.421593337282901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13146.529 -13146.529 -13288.821 -13288.821 275.2743 275.2743 67853.253 67853.253 -135.14871 -135.14871 21000 -13148.866 -13148.866 -13290.365 -13290.365 273.74117 273.74117 67868.891 67868.891 -424.61321 -424.61321 Loop time of 53.4916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.859 hours/ns, 18.695 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.226 | 53.226 | 53.226 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039037 | 0.039037 | 0.039037 | 0.0 | 0.07 Output | 6.51e-05 | 6.51e-05 | 6.51e-05 | 0.0 | 0.00 Modify | 0.20696 | 0.20696 | 0.20696 | 0.0 | 0.39 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320584.0 ave 320584 max 320584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320584 Ave neighs/atom = 80.146000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.530746093225, Press = -0.0460141174385448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13148.866 -13148.866 -13290.365 -13290.365 273.74117 273.74117 67868.891 67868.891 -424.61321 -424.61321 22000 -13148.818 -13148.818 -13291.171 -13291.171 275.3914 275.3914 67865.676 67865.676 -447.92878 -447.92878 Loop time of 53.2952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.804 hours/ns, 18.763 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.032 | 53.032 | 53.032 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.2046 | 0.2046 | 0.2046 | 0.0 | 0.38 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320580.0 ave 320580 max 320580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320580 Ave neighs/atom = 80.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.577696119029, Press = 1.57065591065639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13148.818 -13148.818 -13291.171 -13291.171 275.3914 275.3914 67865.676 67865.676 -447.92878 -447.92878 23000 -13148.687 -13148.687 -13289.508 -13289.508 272.42809 272.42809 67705.236 67705.236 1271.5264 1271.5264 Loop time of 56.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.764 hours/ns, 17.621 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.423 | 56.423 | 56.423 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069018 | 0.069018 | 0.069018 | 0.0 | 0.12 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.24011 | 0.24011 | 0.24011 | 0.0 | 0.42 Other | | 0.01953 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320688.0 ave 320688 max 320688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320688 Ave neighs/atom = 80.172000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.543393843127, Press = 1.30911658202475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13148.687 -13148.687 -13289.508 -13289.508 272.42809 272.42809 67705.236 67705.236 1271.5264 1271.5264 24000 -13142.187 -13142.187 -13286.022 -13286.022 278.2581 278.2581 67869.254 67869.254 -36.362947 -36.362947 Loop time of 57.5088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.975 hours/ns, 17.389 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.26 | 57.26 | 57.26 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03942 | 0.03942 | 0.03942 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18986 | 0.18986 | 0.18986 | 0.0 | 0.33 Other | | 0.01966 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321302.0 ave 321302 max 321302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321302 Ave neighs/atom = 80.325500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.625170949338, Press = -1.5431219731793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13142.187 -13142.187 -13286.022 -13286.022 278.2581 278.2581 67869.254 67869.254 -36.362947 -36.362947 25000 -13148.849 -13148.849 -13289.889 -13289.889 272.85172 272.85172 67891.448 67891.448 -620.90304 -620.90304 Loop time of 53.6507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.903 hours/ns, 18.639 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.364 | 53.364 | 53.364 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064086 | 0.064086 | 0.064086 | 0.0 | 0.12 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.20318 | 0.20318 | 0.20318 | 0.0 | 0.38 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320628.0 ave 320628 max 320628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320628 Ave neighs/atom = 80.157000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.714868140886, Press = -0.165957892121139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13148.849 -13148.849 -13289.889 -13289.889 272.85172 272.85172 67891.448 67891.448 -620.90304 -620.90304 26000 -13146.167 -13146.167 -13287.571 -13287.571 273.55557 273.55557 67817.331 67817.331 386.99002 386.99002 Loop time of 51.176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.216 hours/ns, 19.540 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.936 | 50.936 | 50.936 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045166 | 0.045166 | 0.045166 | 0.0 | 0.09 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.17599 | 0.17599 | 0.17599 | 0.0 | 0.34 Other | | 0.01911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320504.0 ave 320504 max 320504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320504 Ave neighs/atom = 80.126000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.728960379217, Press = 0.803188202131224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13146.167 -13146.167 -13287.571 -13287.571 273.55557 273.55557 67817.331 67817.331 386.99002 386.99002 27000 -13148.466 -13148.466 -13291.369 -13291.369 276.45508 276.45508 67832.405 67832.405 -125.17996 -125.17996 Loop time of 52.2026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.501 hours/ns, 19.156 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.934 | 51.934 | 51.934 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20998 | 0.20998 | 0.20998 | 0.0 | 0.40 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320892.0 ave 320892 max 320892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320892 Ave neighs/atom = 80.223000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.785088722523, Press = -0.0806597294606674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13148.466 -13148.466 -13291.369 -13291.369 276.45508 276.45508 67832.405 67832.405 -125.17996 -125.17996 28000 -13143.913 -13143.913 -13287.738 -13287.738 278.2409 278.2409 67900.867 67900.867 -474.22867 -474.22867 Loop time of 51.1168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.199 hours/ns, 19.563 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.829 | 50.829 | 50.829 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039271 | 0.039271 | 0.039271 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20873 | 0.20873 | 0.20873 | 0.0 | 0.41 Other | | 0.03949 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320844.0 ave 320844 max 320844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320844 Ave neighs/atom = 80.211000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.871464627494, Press = -0.253829278750001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13143.913 -13143.913 -13287.738 -13287.738 278.2409 278.2409 67900.867 67900.867 -474.22867 -474.22867 29000 -13150.261 -13150.261 -13289.926 -13289.926 270.19157 270.19157 67867.805 67867.805 -384.37452 -384.37452 Loop time of 51.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.211 hours/ns, 19.546 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.913 | 50.913 | 50.913 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039261 | 0.039261 | 0.039261 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.33 Other | | 0.03969 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320570.0 ave 320570 max 320570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320570 Ave neighs/atom = 80.142500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.931477721877, Press = 0.682830977449636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13150.261 -13150.261 -13289.926 -13289.926 270.19157 270.19157 67867.805 67867.805 -384.37452 -384.37452 30000 -13144.474 -13144.474 -13286.672 -13286.672 275.0927 275.0927 67799.174 67799.174 566.33463 566.33463 Loop time of 52.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.571 hours/ns, 19.063 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.166 | 52.166 | 52.166 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058709 | 0.058709 | 0.058709 | 0.0 | 0.11 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 0.40 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320686.0 ave 320686 max 320686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320686 Ave neighs/atom = 80.171500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.968483813785, Press = 1.26456336619578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13144.474 -13144.474 -13286.672 -13286.672 275.0927 275.0927 67799.174 67799.174 566.33463 566.33463 31000 -13149.557 -13149.557 -13291.639 -13291.639 274.86702 274.86702 67719.576 67719.576 1001.3722 1001.3722 Loop time of 50.5514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.042 hours/ns, 19.782 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.304 | 50.304 | 50.304 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039066 | 0.039066 | 0.039066 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.37 Other | | 0.01947 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320986.0 ave 320986 max 320986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320986 Ave neighs/atom = 80.246500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.963222693212, Press = -0.750230666982265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13149.557 -13149.557 -13291.639 -13291.639 274.86702 274.86702 67719.576 67719.576 1001.3722 1001.3722 32000 -13148.29 -13148.29 -13291.932 -13291.932 277.88596 277.88596 67915.084 67915.084 -999.65248 -999.65248 Loop time of 49.8761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.854 hours/ns, 20.050 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.651 | 49.651 | 49.651 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038738 | 0.038738 | 0.038738 | 0.0 | 0.08 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.34 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321230.0 ave 321230 max 321230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321230 Ave neighs/atom = 80.307500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.974460879117, Press = -1.0765682821061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13148.29 -13148.29 -13291.932 -13291.932 277.88596 277.88596 67915.084 67915.084 -999.65248 -999.65248 33000 -13149.183 -13149.183 -13292.077 -13292.077 276.43738 276.43738 67867.748 67867.748 -573.72948 -573.72948 Loop time of 49.4715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.742 hours/ns, 20.214 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.225 | 49.225 | 49.225 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03924 | 0.03924 | 0.03924 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18813 | 0.18813 | 0.18813 | 0.0 | 0.38 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320452.0 ave 320452 max 320452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320452 Ave neighs/atom = 80.113000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.000233141825, Press = 0.46952140116081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13149.183 -13149.183 -13292.077 -13292.077 276.43738 276.43738 67867.748 67867.748 -573.72948 -573.72948 34000 -13149.552 -13149.552 -13289.281 -13289.281 270.31623 270.31623 67765.679 67765.679 662.75684 662.75684 Loop time of 46.9849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.051 hours/ns, 21.283 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.739 | 46.739 | 46.739 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038718 | 0.038718 | 0.038718 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.40 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320516.0 ave 320516 max 320516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320516 Ave neighs/atom = 80.129000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 67835.0016772566 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0