# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.956557989120483*${_u_distance} variable latticeconst_converted equal 4.956557989120483*1 lattice fcc ${latticeconst_converted} lattice fcc 4.95655798912048 Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000447035 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Pb mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 121770.075324551 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(1*1*${_u_distance}) variable V0_metal equal 121770.075324551/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 121770.075324551*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 121770.075324551 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.2073 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7511.6918 -7511.6918 -7673.5626 -7673.5626 313.15 313.15 121770.08 121770.08 1419.8543 1419.8543 1000 -7328.338 -7328.338 -7490.5557 -7490.5557 313.82116 313.82116 124065.34 124065.34 -123.05377 -123.05377 Loop time of 14.9755 on 1 procs for 1000 steps with 4000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.776 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.669 | 14.669 | 14.669 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071676 | 0.071676 | 0.071676 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21448 | 0.21448 | 0.21448 | 0.0 | 1.43 Other | | 0.02045 | | | 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7328.338 -7328.338 -7490.5557 -7490.5557 313.82116 313.82116 124065.34 124065.34 -123.05377 -123.05377 2000 -7355.787 -7355.787 -7512.7747 -7512.7747 303.70344 303.70344 123905.58 123905.58 -442.34149 -442.34149 Loop time of 15.9235 on 1 procs for 1000 steps with 4000 atoms Performance: 5.426 ns/day, 4.423 hours/ns, 62.800 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.619 | 15.619 | 15.619 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071057 | 0.071057 | 0.071057 | 0.0 | 0.45 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21319 | 0.21319 | 0.21319 | 0.0 | 1.34 Other | | 0.02055 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559462 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7355.787 -7355.787 -7512.7747 -7512.7747 303.70344 303.70344 123905.58 123905.58 -442.34149 -442.34149 3000 -7345.6201 -7345.6201 -7502.4257 -7502.4257 303.35095 303.35095 123710.36 123710.36 581.58767 581.58767 Loop time of 14.4694 on 1 procs for 1000 steps with 4000 atoms Performance: 5.971 ns/day, 4.019 hours/ns, 69.111 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.134 | 14.134 | 14.134 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090926 | 0.090926 | 0.090926 | 0.0 | 0.63 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.22399 | 0.22399 | 0.22399 | 0.0 | 1.55 Other | | 0.0202 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559446 ave 559446 max 559446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559446 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7345.6201 -7345.6201 -7502.4257 -7502.4257 303.35095 303.35095 123710.36 123710.36 581.58767 581.58767 4000 -7340.3171 -7340.3171 -7507.3244 -7507.3244 323.087 323.087 123828.24 123828.24 107.47645 107.47645 Loop time of 14.7746 on 1 procs for 1000 steps with 4000 atoms Performance: 5.848 ns/day, 4.104 hours/ns, 67.684 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050743 | 0.050743 | 0.050743 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21279 | 0.21279 | 0.21279 | 0.0 | 1.44 Other | | 0.0403 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559732 ave 559732 max 559732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559732 Ave neighs/atom = 139.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7340.3171 -7340.3171 -7507.3244 -7507.3244 323.087 323.087 123828.24 123828.24 107.47645 107.47645 5000 -7342.5037 -7342.5037 -7507.2004 -7507.2004 318.61685 318.61685 123942.48 123942.48 -286.42415 -286.42415 Loop time of 13.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 6.339 ns/day, 3.786 hours/ns, 73.372 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.285 | 13.285 | 13.285 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050467 | 0.050467 | 0.050467 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27324 | 0.27324 | 0.27324 | 0.0 | 2.00 Other | | 0.0203 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559472 ave 559472 max 559472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559472 Ave neighs/atom = 139.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.267542045475, Press = -21.5993674639437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7342.5037 -7342.5037 -7507.2004 -7507.2004 318.61685 318.61685 123942.48 123942.48 -286.42415 -286.42415 6000 -7349.3346 -7349.3346 -7510.5307 -7510.5307 311.84477 311.84477 123854.49 123854.49 -141.84173 -141.84173 Loop time of 14.7754 on 1 procs for 1000 steps with 4000 atoms Performance: 5.848 ns/day, 4.104 hours/ns, 67.680 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.332 | 14.332 | 14.332 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093673 | 0.093673 | 0.093673 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.289 | 0.289 | 0.289 | 0.0 | 1.96 Other | | 0.06058 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.83408371073, Press = 6.02522112350373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7349.3346 -7349.3346 -7510.5307 -7510.5307 311.84477 311.84477 123854.49 123854.49 -141.84173 -141.84173 7000 -7343.5712 -7343.5712 -7509.306 -7509.306 320.62514 320.62514 123690.31 123690.31 495.2701 495.2701 Loop time of 13.7743 on 1 procs for 1000 steps with 4000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.599 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.452 | 13.452 | 13.452 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091321 | 0.091321 | 0.091321 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21024 | 0.21024 | 0.21024 | 0.0 | 1.53 Other | | 0.02063 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559454 ave 559454 max 559454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559454 Ave neighs/atom = 139.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.7190845824, Press = -7.21963265074942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7343.5712 -7343.5712 -7509.306 -7509.306 320.62514 320.62514 123690.31 123690.31 495.2701 495.2701 8000 -7343.7033 -7343.7033 -7504.2389 -7504.2389 310.56685 310.56685 124037.29 124037.29 -543.46568 -543.46568 Loop time of 14.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 5.834 ns/day, 4.114 hours/ns, 67.521 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.483 | 14.483 | 14.483 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050146 | 0.050146 | 0.050146 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22701 | 0.22701 | 0.22701 | 0.0 | 1.53 Other | | 0.05036 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559664 ave 559664 max 559664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559664 Ave neighs/atom = 139.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.527411759376, Press = -1.68013624875085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7343.7033 -7343.7033 -7504.2389 -7504.2389 310.56685 310.56685 124037.29 124037.29 -543.46568 -543.46568 9000 -7343.3552 -7343.3552 -7505.9683 -7505.9683 314.58603 314.58603 123866.77 123866.77 -14.018002 -14.018002 Loop time of 13.8285 on 1 procs for 1000 steps with 4000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.314 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.458 | 13.458 | 13.458 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090837 | 0.090837 | 0.090837 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25895 | 0.25895 | 0.25895 | 0.0 | 1.87 Other | | 0.02037 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559356 ave 559356 max 559356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559356 Ave neighs/atom = 139.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234231199537, Press = 0.603836556424233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7343.3552 -7343.3552 -7505.9683 -7505.9683 314.58603 314.58603 123866.77 123866.77 -14.018002 -14.018002 10000 -7345.075 -7345.075 -7507.0017 -7507.0017 313.25819 313.25819 123732.14 123732.14 391.00818 391.00818 Loop time of 13.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 6.521 ns/day, 3.681 hours/ns, 75.471 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.973 | 12.973 | 12.973 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050434 | 0.050434 | 0.050434 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2065 | 0.2065 | 0.2065 | 0.0 | 1.56 Other | | 0.02035 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559588 ave 559588 max 559588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559588 Ave neighs/atom = 139.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077736420127, Press = -5.48522456254144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7345.075 -7345.075 -7507.0017 -7507.0017 313.25819 313.25819 123732.14 123732.14 391.00818 391.00818 11000 -7345.0055 -7345.0055 -7506.4002 -7506.4002 312.22893 312.22893 124038.71 124038.71 -598.78988 -598.78988 Loop time of 14.923 on 1 procs for 1000 steps with 4000 atoms Performance: 5.790 ns/day, 4.145 hours/ns, 67.011 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.561 | 14.561 | 14.561 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21814 | 0.21814 | 0.21814 | 0.0 | 1.46 Other | | 0.02049 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559632 ave 559632 max 559632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559632 Ave neighs/atom = 139.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.33600743108, Press = -1.44885582787904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7345.0055 -7345.0055 -7506.4002 -7506.4002 312.22893 312.22893 124038.71 124038.71 -598.78988 -598.78988 12000 -7341.7613 -7341.7613 -7507.0822 -7507.0822 319.82449 319.82449 123838.36 123838.36 55.044965 55.044965 Loop time of 14.9313 on 1 procs for 1000 steps with 4000 atoms Performance: 5.787 ns/day, 4.148 hours/ns, 66.974 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.589 | 14.589 | 14.589 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2192 | 0.2192 | 0.2192 | 0.0 | 1.47 Other | | 0.02051 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559362 ave 559362 max 559362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559362 Ave neighs/atom = 139.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40668530895, Press = 2.35861329940453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7341.7613 -7341.7613 -7507.0822 -7507.0822 319.82449 319.82449 123838.36 123838.36 55.044965 55.044965 13000 -7346.8302 -7346.8302 -7505.974 -7505.974 307.87457 307.87457 123806.32 123806.32 161.52531 161.52531 Loop time of 12.0742 on 1 procs for 1000 steps with 4000 atoms Performance: 7.156 ns/day, 3.354 hours/ns, 82.822 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.804 | 11.804 | 11.804 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070753 | 0.070753 | 0.070753 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17883 | 0.17883 | 0.17883 | 0.0 | 1.48 Other | | 0.02048 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559568 ave 559568 max 559568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559568 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.594985046884, Press = -1.296667876138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7346.8302 -7346.8302 -7505.974 -7505.974 307.87457 307.87457 123806.32 123806.32 161.52531 161.52531 14000 -7342.4646 -7342.4646 -7502.8825 -7502.8825 310.33943 310.33943 123983.06 123983.06 -300.53912 -300.53912 Loop time of 12.9618 on 1 procs for 1000 steps with 4000 atoms Performance: 6.666 ns/day, 3.601 hours/ns, 77.150 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.713 | 12.713 | 12.713 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070611 | 0.070611 | 0.070611 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15826 | 0.15826 | 0.15826 | 0.0 | 1.22 Other | | 0.02037 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559626 ave 559626 max 559626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559626 Ave neighs/atom = 139.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.549683299625, Press = -0.352796400585261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7342.4646 -7342.4646 -7502.8825 -7502.8825 310.33943 310.33943 123983.06 123983.06 -300.53912 -300.53912 15000 -7346.6914 -7346.6914 -7506.5999 -7506.5999 309.35381 309.35381 123786.01 123786.01 199.1314 199.1314 Loop time of 11.3615 on 1 procs for 1000 steps with 4000 atoms Performance: 7.605 ns/day, 3.156 hours/ns, 88.016 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.13 | 11.13 | 11.13 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050778 | 0.050778 | 0.050778 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 1.41 Other | | 0.02044 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559382 ave 559382 max 559382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559382 Ave neighs/atom = 139.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.492797621534, Press = 1.81802033924279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7346.6914 -7346.6914 -7506.5999 -7506.5999 309.35381 309.35381 123786.01 123786.01 199.1314 199.1314 16000 -7339.9585 -7339.9585 -7503.8409 -7503.8409 317.04162 317.04162 123668.76 123668.76 729.37753 729.37753 Loop time of 13.1657 on 1 procs for 1000 steps with 4000 atoms Performance: 6.562 ns/day, 3.657 hours/ns, 75.955 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05056 | 0.05056 | 0.05056 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22024 | 0.22024 | 0.22024 | 0.0 | 1.67 Other | | 0.02075 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559544 ave 559544 max 559544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559544 Ave neighs/atom = 139.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.486989043384, Press = -1.20311742726629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7339.9585 -7339.9585 -7503.8409 -7503.8409 317.04162 317.04162 123668.76 123668.76 729.37753 729.37753 17000 -7345.3515 -7345.3515 -7507.8026 -7507.8026 314.27254 314.27254 123910.49 123910.49 -224.25449 -224.25449 Loop time of 13.8217 on 1 procs for 1000 steps with 4000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.350 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.593 | 13.593 | 13.593 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050406 | 0.050406 | 0.050406 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15797 | 0.15797 | 0.15797 | 0.0 | 1.14 Other | | 0.02027 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559602 ave 559602 max 559602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559602 Ave neighs/atom = 139.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.570567350941, Press = -1.0332785619175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7345.3515 -7345.3515 -7507.8026 -7507.8026 314.27254 314.27254 123910.49 123910.49 -224.25449 -224.25449 18000 -7345.2 -7345.2 -7507.3567 -7507.3567 313.70311 313.70311 123826.43 123826.43 66.862239 66.862239 Loop time of 11.895 on 1 procs for 1000 steps with 4000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.069 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053211 | 0.053211 | 0.053211 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20832 | 0.20832 | 0.20832 | 0.0 | 1.75 Other | | 0.02021 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559388 ave 559388 max 559388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559388 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.580678884224, Press = -0.0887991858761237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7345.2 -7345.2 -7507.3567 -7507.3567 313.70311 313.70311 123826.43 123826.43 66.862239 66.862239 19000 -7343.3961 -7343.3961 -7509.5184 -7509.5184 321.37485 321.37485 123847.32 123847.32 -37.521633 -37.521633 Loop time of 11.7037 on 1 procs for 1000 steps with 4000 atoms Performance: 7.382 ns/day, 3.251 hours/ns, 85.443 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.453 | 11.453 | 11.453 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070963 | 0.070963 | 0.070963 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15879 | 0.15879 | 0.15879 | 0.0 | 1.36 Other | | 0.0206 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559632 ave 559632 max 559632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559632 Ave neighs/atom = 139.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.522126359725, Press = -0.785293410960515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7343.3961 -7343.3961 -7509.5184 -7509.5184 321.37485 321.37485 123847.32 123847.32 -37.521633 -37.521633 20000 -7341.8794 -7341.8794 -7504.6675 -7504.6675 314.92457 314.92457 123969.29 123969.29 -305.33081 -305.33081 Loop time of 11.1589 on 1 procs for 1000 steps with 4000 atoms Performance: 7.743 ns/day, 3.100 hours/ns, 89.614 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051734 | 0.051734 | 0.051734 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15894 | 0.15894 | 0.15894 | 0.0 | 1.42 Other | | 0.0203 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559420 ave 559420 max 559420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559420 Ave neighs/atom = 139.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.443603974243, Press = 1.22323130184553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7341.8794 -7341.8794 -7504.6675 -7504.6675 314.92457 314.92457 123969.29 123969.29 -305.33081 -305.33081 21000 -7344.1299 -7344.1299 -7506.7176 -7506.7176 314.53696 314.53696 123646.68 123646.68 682.02765 682.02765 Loop time of 10.0983 on 1 procs for 1000 steps with 4000 atoms Performance: 8.556 ns/day, 2.805 hours/ns, 99.026 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8737 | 9.8737 | 9.8737 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049375 | 0.049375 | 0.049375 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 1.54 Other | | 0.01978 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559390 ave 559390 max 559390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559390 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458528552371, Press = 0.382930204397196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7344.1299 -7344.1299 -7506.7176 -7506.7176 314.53696 314.53696 123646.68 123646.68 682.02765 682.02765 22000 -7348.0754 -7348.0754 -7509.3993 -7509.3993 312.09197 312.09197 123893.92 123893.92 -232.01565 -232.01565 Loop time of 10.0245 on 1 procs for 1000 steps with 4000 atoms Performance: 8.619 ns/day, 2.785 hours/ns, 99.756 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7993 | 9.7993 | 9.7993 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049623 | 0.049623 | 0.049623 | 0.0 | 0.50 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.15572 | 0.15572 | 0.15572 | 0.0 | 1.55 Other | | 0.01975 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559638 ave 559638 max 559638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559638 Ave neighs/atom = 139.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508706898027, Press = -1.67828293982783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7348.0754 -7348.0754 -7509.3993 -7509.3993 312.09197 312.09197 123893.92 123893.92 -232.01565 -232.01565 23000 -7342.9398 -7342.9398 -7505.4366 -7505.4366 314.36116 314.36116 123886.33 123886.33 -57.155859 -57.155859 Loop time of 10.0231 on 1 procs for 1000 steps with 4000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.770 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8003 | 9.8003 | 9.8003 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049123 | 0.049123 | 0.049123 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 1.54 Other | | 0.01961 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559390 ave 559390 max 559390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559390 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.526420048754, Press = 0.571515068189713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7342.9398 -7342.9398 -7505.4366 -7505.4366 314.36116 314.36116 123886.33 123886.33 -57.155859 -57.155859 24000 -7349.6988 -7349.6988 -7509.9213 -7509.9213 309.96127 309.96127 123680.48 123680.48 436.12823 436.12823 Loop time of 9.98785 on 1 procs for 1000 steps with 4000 atoms Performance: 8.651 ns/day, 2.774 hours/ns, 100.122 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7652 | 9.7652 | 9.7652 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048889 | 0.048889 | 0.048889 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15409 | 0.15409 | 0.15409 | 0.0 | 1.54 Other | | 0.01965 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559458 ave 559458 max 559458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559458 Ave neighs/atom = 139.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.503903588452, Press = -0.327959354380699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7349.6988 -7349.6988 -7509.9213 -7509.9213 309.96127 309.96127 123680.48 123680.48 436.12823 436.12823 25000 -7340.6462 -7340.6462 -7505.2772 -7505.2772 318.48988 318.48988 123932.07 123932.07 -187.77693 -187.77693 Loop time of 9.92156 on 1 procs for 1000 steps with 4000 atoms Performance: 8.708 ns/day, 2.756 hours/ns, 100.791 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6984 | 9.6984 | 9.6984 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049534 | 0.049534 | 0.049534 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 1.55 Other | | 0.01968 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559684 ave 559684 max 559684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559684 Ave neighs/atom = 139.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467020445908, Press = -0.479565178113807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7340.6462 -7340.6462 -7505.2772 -7505.2772 318.48988 318.48988 123932.07 123932.07 -187.77693 -187.77693 26000 -7343.7751 -7343.7751 -7508.4897 -7508.4897 318.65138 318.65138 123902.66 123902.66 -190.85756 -190.85756 Loop time of 10.0816 on 1 procs for 1000 steps with 4000 atoms Performance: 8.570 ns/day, 2.800 hours/ns, 99.191 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8578 | 9.8578 | 9.8578 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049157 | 0.049157 | 0.049157 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 1.54 Other | | 0.01959 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559402 ave 559402 max 559402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559402 Ave neighs/atom = 139.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.545305664219, Press = 0.310098942720526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7343.7751 -7343.7751 -7508.4897 -7508.4897 318.65138 318.65138 123902.66 123902.66 -190.85756 -190.85756 27000 -7347.2354 -7347.2354 -7511.1409 -7511.1409 317.0864 317.0864 123592.95 123592.95 715.38193 715.38193 Loop time of 11.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 7.693 ns/day, 3.120 hours/ns, 89.035 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052395 | 0.052395 | 0.052395 | 0.0 | 0.47 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.1801 | 0.1801 | 0.1801 | 0.0 | 1.60 Other | | 0.02052 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559424 ave 559424 max 559424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559424 Ave neighs/atom = 139.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513090052543, Press = -0.357878778597795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7347.2354 -7347.2354 -7511.1409 -7511.1409 317.0864 317.0864 123592.95 123592.95 715.38193 715.38193 28000 -7344.3068 -7344.3068 -7504.5656 -7504.5656 310.0315 310.0315 124103.66 124103.66 -766.46839 -766.46839 Loop time of 15.6115 on 1 procs for 1000 steps with 4000 atoms Performance: 5.534 ns/day, 4.337 hours/ns, 64.056 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.251 | 15.251 | 15.251 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091367 | 0.091367 | 0.091367 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24812 | 0.24812 | 0.24812 | 0.0 | 1.59 Other | | 0.02056 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508546272806, Press = -1.14674185078731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7344.3068 -7344.3068 -7504.5656 -7504.5656 310.0315 310.0315 124103.66 124103.66 -766.46839 -766.46839 29000 -7342.1856 -7342.1856 -7504.1514 -7504.1514 313.33377 313.33377 123872.96 123872.96 15.986906 15.986906 Loop time of 15.7001 on 1 procs for 1000 steps with 4000 atoms Performance: 5.503 ns/day, 4.361 hours/ns, 63.694 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.349 | 15.349 | 15.349 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051577 | 0.051577 | 0.051577 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2392 | 0.2392 | 0.2392 | 0.0 | 1.52 Other | | 0.06042 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559160 ave 559160 max 559160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559160 Ave neighs/atom = 139.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.51701415478, Press = 0.334665868271019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7342.1856 -7342.1856 -7504.1514 -7504.1514 313.33377 313.33377 123872.96 123872.96 15.986906 15.986906 30000 -7344.5366 -7344.5366 -7505.7011 -7505.7011 311.78375 311.78375 123855.22 123855.22 23.119908 23.119908 Loop time of 15.4269 on 1 procs for 1000 steps with 4000 atoms Performance: 5.601 ns/day, 4.285 hours/ns, 64.822 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.016 | 15.016 | 15.016 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071269 | 0.071269 | 0.071269 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31918 | 0.31918 | 0.31918 | 0.0 | 2.07 Other | | 0.02075 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559496 ave 559496 max 559496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559496 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.533860500183, Press = -0.461424770581933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7344.5366 -7344.5366 -7505.7011 -7505.7011 311.78375 311.78375 123855.22 123855.22 23.119908 23.119908 31000 -7345.7549 -7345.7549 -7506.4345 -7506.4345 310.84563 310.84563 124037.18 124037.18 -608.94784 -608.94784 Loop time of 16.2119 on 1 procs for 1000 steps with 4000 atoms Performance: 5.329 ns/day, 4.503 hours/ns, 61.683 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.733 | 15.733 | 15.733 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19127 | 0.19127 | 0.19127 | 0.0 | 1.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24776 | 0.24776 | 0.24776 | 0.0 | 1.53 Other | | 0.04035 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559456 ave 559456 max 559456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559456 Ave neighs/atom = 139.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.527479200911, Press = -0.486766387374289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7345.7549 -7345.7549 -7506.4345 -7506.4345 310.84563 310.84563 124037.18 124037.18 -608.94784 -608.94784 32000 -7341.9409 -7341.9409 -7507.0338 -7507.0338 319.38344 319.38344 123829.76 123829.76 79.353186 79.353186 Loop time of 14.7395 on 1 procs for 1000 steps with 4000 atoms Performance: 5.862 ns/day, 4.094 hours/ns, 67.845 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.417 | 14.417 | 14.417 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050917 | 0.050917 | 0.050917 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25104 | 0.25104 | 0.25104 | 0.0 | 1.70 Other | | 0.02053 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559230 ave 559230 max 559230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559230 Ave neighs/atom = 139.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458289014303, Press = 0.57617633459823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7341.9409 -7341.9409 -7507.0338 -7507.0338 319.38344 319.38344 123829.76 123829.76 79.353186 79.353186 33000 -7346.9053 -7346.9053 -7506.2951 -7506.2951 308.3503 308.3503 123733.19 123733.19 388.35399 388.35399 Loop time of 14.2653 on 1 procs for 1000 steps with 4000 atoms Performance: 6.057 ns/day, 3.963 hours/ns, 70.100 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.956 | 13.956 | 13.956 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091005 | 0.091005 | 0.091005 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19744 | 0.19744 | 0.19744 | 0.0 | 1.38 Other | | 0.02041 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559498 ave 559498 max 559498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559498 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.45402848662, Press = -0.351171139942744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7346.9053 -7346.9053 -7506.2951 -7506.2951 308.3503 308.3503 123733.19 123733.19 388.35399 388.35399 34000 -7341.8564 -7341.8564 -7503.8969 -7503.8969 313.47844 313.47844 124010.88 124010.88 -420.14835 -420.14835 Loop time of 15.0581 on 1 procs for 1000 steps with 4000 atoms Performance: 5.738 ns/day, 4.183 hours/ns, 66.410 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.698 | 14.698 | 14.698 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091217 | 0.091217 | 0.091217 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24769 | 0.24769 | 0.24769 | 0.0 | 1.64 Other | | 0.02089 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559620 ave 559620 max 559620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559620 Ave neighs/atom = 139.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.481255015096, Press = -0.432833318129983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7341.8564 -7341.8564 -7503.8969 -7503.8969 313.47844 313.47844 124010.88 124010.88 -420.14835 -420.14835 35000 -7347.095 -7347.095 -7511.2911 -7511.2911 317.64841 317.64841 123855.44 123855.44 -143.22586 -143.22586 Loop time of 14.3118 on 1 procs for 1000 steps with 4000 atoms Performance: 6.037 ns/day, 3.975 hours/ns, 69.873 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.964 | 13.964 | 13.964 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070389 | 0.070389 | 0.070389 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25746 | 0.25746 | 0.25746 | 0.0 | 1.80 Other | | 0.0203 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8135 ave 8135 max 8135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559302 ave 559302 max 559302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559302 Ave neighs/atom = 139.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.468587754048, Press = 0.672990349635171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7347.095 -7347.095 -7511.2911 -7511.2911 317.64841 317.64841 123855.44 123855.44 -143.22586 -143.22586 36000 -7342.9286 -7342.9286 -7505.7112 -7505.7112 314.91396 314.91396 123773.46 123773.46 311.40281 311.40281 Loop time of 14.0054 on 1 procs for 1000 steps with 4000 atoms Performance: 6.169 ns/day, 3.890 hours/ns, 71.401 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.716 | 13.716 | 13.716 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050941 | 0.050941 | 0.050941 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21804 | 0.21804 | 0.21804 | 0.0 | 1.56 Other | | 0.02067 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559448 ave 559448 max 559448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559448 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.454055408282, Press = -0.246175972613089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7342.9286 -7342.9286 -7505.7112 -7505.7112 314.91396 314.91396 123773.46 123773.46 311.40281 311.40281 37000 -7343.9071 -7343.9071 -7505.7034 -7505.7034 313.00591 313.00591 124104.42 124104.42 -788.02872 -788.02872 Loop time of 15.7411 on 1 procs for 1000 steps with 4000 atoms Performance: 5.489 ns/day, 4.373 hours/ns, 63.528 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.431 | 15.431 | 15.431 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051035 | 0.051035 | 0.051035 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2388 | 0.2388 | 0.2388 | 0.0 | 1.52 Other | | 0.02053 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559500 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40817423362, Press = -0.286276382876638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7343.9071 -7343.9071 -7505.7034 -7505.7034 313.00591 313.00591 124104.42 124104.42 -788.02872 -788.02872 38000 -7340.931 -7340.931 -7504.6184 -7504.6184 316.66443 316.66443 123787.91 123787.91 310.26601 310.26601 Loop time of 13.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.607 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.502 | 13.502 | 13.502 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050342 | 0.050342 | 0.050342 | 0.0 | 0.37 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.2001 | 0.2001 | 0.2001 | 0.0 | 1.45 Other | | 0.02041 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8139 ave 8139 max 8139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559244 ave 559244 max 559244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559244 Ave neighs/atom = 139.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432386793284, Press = 0.971534562270255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7340.931 -7340.931 -7504.6184 -7504.6184 316.66443 316.66443 123787.91 123787.91 310.26601 310.26601 39000 -7346.3336 -7346.3336 -7508.8303 -7508.8303 314.36086 314.36086 123737.79 123737.79 304.01461 304.01461 Loop time of 12.9704 on 1 procs for 1000 steps with 4000 atoms Performance: 6.661 ns/day, 3.603 hours/ns, 77.099 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.682 | 12.682 | 12.682 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070689 | 0.070689 | 0.070689 | 0.0 | 0.55 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.1973 | 0.1973 | 0.1973 | 0.0 | 1.52 Other | | 0.02033 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559612 ave 559612 max 559612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559612 Ave neighs/atom = 139.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.465932540957, Press = -0.300411533910021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7346.3336 -7346.3336 -7508.8303 -7508.8303 314.36086 314.36086 123737.79 123737.79 304.01461 304.01461 40000 -7348.6875 -7348.6875 -7508.6651 -7508.6651 309.48734 309.48734 123956.1 123956.1 -425.0606 -425.0606 Loop time of 12.2357 on 1 procs for 1000 steps with 4000 atoms Performance: 7.061 ns/day, 3.399 hours/ns, 81.728 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.935 | 11.935 | 11.935 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050893 | 0.050893 | 0.050893 | 0.0 | 0.42 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.2295 | 0.2295 | 0.2295 | 0.0 | 1.88 Other | | 0.02042 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559522 ave 559522 max 559522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559522 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.421085132701, Press = -0.107415728098136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7348.6875 -7348.6875 -7508.6651 -7508.6651 309.48734 309.48734 123956.1 123956.1 -425.0606 -425.0606 41000 -7339.4067 -7339.4067 -7503.6724 -7503.6724 317.78319 317.78319 123860.34 123860.34 97.86211 97.86211 Loop time of 10.649 on 1 procs for 1000 steps with 4000 atoms Performance: 8.113 ns/day, 2.958 hours/ns, 93.906 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050458 | 0.050458 | 0.050458 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15729 | 0.15729 | 0.15729 | 0.0 | 1.48 Other | | 0.01999 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559468 ave 559468 max 559468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559468 Ave neighs/atom = 139.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.433219413886, Press = 0.111241044815095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7339.4067 -7339.4067 -7503.6724 -7503.6724 317.78319 317.78319 123860.34 123860.34 97.86211 97.86211 42000 -7345.3239 -7345.3239 -7506.1538 -7506.1538 311.13625 311.13625 123903.19 123903.19 -148.61663 -148.61663 Loop time of 11.1232 on 1 procs for 1000 steps with 4000 atoms Performance: 7.768 ns/day, 3.090 hours/ns, 89.902 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070363 | 0.070363 | 0.070363 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16812 | 0.16812 | 0.16812 | 0.0 | 1.51 Other | | 0.023 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559502 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455112702183, Press = -0.35658408010405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7345.3239 -7345.3239 -7506.1538 -7506.1538 311.13625 311.13625 123903.19 123903.19 -148.61663 -148.61663 43000 -7345.7351 -7345.7351 -7507.8297 -7507.8297 313.58301 313.58301 123906.94 123906.94 -213.18622 -213.18622 Loop time of 11.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 7.328 ns/day, 3.275 hours/ns, 84.810 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.539 | 11.539 | 11.539 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051473 | 0.051473 | 0.051473 | 0.0 | 0.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15981 | 0.15981 | 0.15981 | 0.0 | 1.36 Other | | 0.04047 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559498 ave 559498 max 559498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559498 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.488781252372, Press = 0.735711667457731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7345.7351 -7345.7351 -7507.8297 -7507.8297 313.58301 313.58301 123906.94 123906.94 -213.18622 -213.18622 44000 -7343.7326 -7343.7326 -7504.442 -7504.442 310.90324 310.90324 123674.54 123674.54 659.06379 659.06379 Loop time of 10.6325 on 1 procs for 1000 steps with 4000 atoms Performance: 8.126 ns/day, 2.953 hours/ns, 94.051 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0509 | 0.0509 | 0.0509 | 0.0 | 0.48 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1783 | 0.1783 | 0.1783 | 0.0 | 1.68 Other | | 0.02011 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559392 ave 559392 max 559392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559392 Ave neighs/atom = 139.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.486028477915, Press = 0.109551298187131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7343.7326 -7343.7326 -7504.442 -7504.442 310.90324 310.90324 123674.54 123674.54 659.06379 659.06379 45000 -7348.0397 -7348.0397 -7507.2183 -7507.2183 307.94175 307.94175 123935.76 123935.76 -323.85258 -323.85258 Loop time of 11.8662 on 1 procs for 1000 steps with 4000 atoms Performance: 7.281 ns/day, 3.296 hours/ns, 84.273 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.618 | 11.618 | 11.618 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050304 | 0.050304 | 0.050304 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17755 | 0.17755 | 0.17755 | 0.0 | 1.50 Other | | 0.02027 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559596 ave 559596 max 559596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559596 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.51301080336, Press = -0.484889459558096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7348.0397 -7348.0397 -7507.2183 -7507.2183 307.94175 307.94175 123935.76 123935.76 -323.85258 -323.85258 46000 -7343.0325 -7343.0325 -7504.9968 -7504.9968 313.33081 313.33081 123913.33 123913.33 -136.54128 -136.54128 Loop time of 10.883 on 1 procs for 1000 steps with 4000 atoms Performance: 7.939 ns/day, 3.023 hours/ns, 91.887 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05078 | 0.05078 | 0.05078 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17841 | 0.17841 | 0.17841 | 0.0 | 1.64 Other | | 0.02022 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559332 ave 559332 max 559332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559332 Ave neighs/atom = 139.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.480022535865, Press = 0.0821862343851292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7343.0325 -7343.0325 -7504.9968 -7504.9968 313.33081 313.33081 123913.33 123913.33 -136.54128 -136.54128 47000 -7346.0721 -7346.0721 -7508.6085 -7508.6085 314.43769 314.43769 123729.75 123729.75 355.97718 355.97718 Loop time of 10.3709 on 1 procs for 1000 steps with 4000 atoms Performance: 8.331 ns/day, 2.881 hours/ns, 96.424 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050642 | 0.050642 | 0.050642 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 1.55 Other | | 0.02037 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559408 ave 559408 max 559408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559408 Ave neighs/atom = 139.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.45337048182, Press = -0.0167803897425063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7346.0721 -7346.0721 -7508.6085 -7508.6085 314.43769 314.43769 123729.75 123729.75 355.97718 355.97718 48000 -7344.6803 -7344.6803 -7504.2938 -7504.2938 308.78308 308.78308 123988.97 123988.97 -380.84893 -380.84893 Loop time of 11.276 on 1 procs for 1000 steps with 4000 atoms Performance: 7.662 ns/day, 3.132 hours/ns, 88.684 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.006 | 11.006 | 11.006 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070767 | 0.070767 | 0.070767 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17888 | 0.17888 | 0.17888 | 0.0 | 1.59 Other | | 0.0204 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559556 ave 559556 max 559556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559556 Ave neighs/atom = 139.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423592383569, Press = -0.390585949763766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7344.6803 -7344.6803 -7504.2938 -7504.2938 308.78308 308.78308 123988.97 123988.97 -380.84893 -380.84893 49000 -7345.7942 -7345.7942 -7507.5813 -7507.5813 312.98801 312.98801 124008.73 124008.73 -543.56494 -543.56494 Loop time of 10.9442 on 1 procs for 1000 steps with 4000 atoms Performance: 7.895 ns/day, 3.040 hours/ns, 91.372 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050557 | 0.050557 | 0.050557 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17856 | 0.17856 | 0.17856 | 0.0 | 1.63 Other | | 0.02027 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559328 ave 559328 max 559328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559328 Ave neighs/atom = 139.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393147847427, Press = 0.196150470278677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7345.7942 -7345.7942 -7507.5813 -7507.5813 312.98801 312.98801 124008.73 124008.73 -543.56494 -543.56494 50000 -7347.2205 -7347.2205 -7507.7294 -7507.7294 310.51551 310.51551 123733.26 123733.26 348.42249 348.42249 Loop time of 11.4697 on 1 procs for 1000 steps with 4000 atoms Performance: 7.533 ns/day, 3.186 hours/ns, 87.186 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.238 | 11.238 | 11.238 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050773 | 0.050773 | 0.050773 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16036 | 0.16036 | 0.16036 | 0.0 | 1.40 Other | | 0.02022 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559286 ave 559286 max 559286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559286 Ave neighs/atom = 139.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.364269924119, Press = 0.303376363231117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7347.2205 -7347.2205 -7507.7294 -7507.7294 310.51551 310.51551 123733.26 123733.26 348.42249 348.42249 51000 -7344.6998 -7344.6998 -7506.1163 -7506.1163 312.27124 312.27124 123823.84 123823.84 123.08972 123.08972 Loop time of 11.3153 on 1 procs for 1000 steps with 4000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.376 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070461 | 0.070461 | 0.070461 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 1.40 Other | | 0.04005 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559672 ave 559672 max 559672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559672 Ave neighs/atom = 139.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360595712656, Press = -0.136890306732049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7344.6998 -7344.6998 -7506.1163 -7506.1163 312.27124 312.27124 123823.84 123823.84 123.08972 123.08972 52000 -7347.3268 -7347.3268 -7508.6887 -7508.6887 312.16559 312.16559 123863.66 123863.66 -117.87077 -117.87077 Loop time of 12.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 6.867 ns/day, 3.495 hours/ns, 79.478 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.333 | 12.333 | 12.333 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050667 | 0.050667 | 0.050667 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17827 | 0.17827 | 0.17827 | 0.0 | 1.42 Other | | 0.02014 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559566 ave 559566 max 559566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559566 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350587523424, Press = -0.0096190841206971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7347.3268 -7347.3268 -7508.6887 -7508.6887 312.16559 312.16559 123863.66 123863.66 -117.87077 -117.87077 53000 -7344.957 -7344.957 -7503.3517 -7503.3517 306.42536 306.42536 123971.87 123971.87 -309.42065 -309.42065 Loop time of 12.9776 on 1 procs for 1000 steps with 4000 atoms Performance: 6.658 ns/day, 3.605 hours/ns, 77.056 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.708 | 12.708 | 12.708 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051041 | 0.051041 | 0.051041 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19866 | 0.19866 | 0.19866 | 0.0 | 1.53 Other | | 0.02039 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 123853.451240235 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0