# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.24417295455933*${_u_distance} variable latticeconst_converted equal 5.24417295455933*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24417295455933 Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00089097 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144221.835764993 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144221.835764993*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144221.835764993 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -192.52791 -192.52791 -354.39869 -354.39869 313.15 313.15 144221.84 144221.84 1198.8265 1198.8265 1000 -43.302711 -43.302711 -194.17137 -194.17137 291.86565 291.86565 201402.97 201402.97 2014.8625 2014.8625 Loop time of 267.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.285 hours/ns, 3.739 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.06 | 262.06 | 262.06 | 0.0 | 97.99 Neigh | 4.6358 | 4.6358 | 4.6358 | 0.0 | 1.73 Comm | 0.31715 | 0.31715 | 0.31715 | 0.0 | 0.12 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.35853 | 0.35853 | 0.35853 | 0.0 | 0.13 Other | | 0.0589 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17465 ave 17465 max 17465 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: 3.50534e+06 ave 3.50534e+06 max 3.50534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3505344 Ave neighs/atom = 876.336 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -43.302711 -43.302711 -194.17137 -194.17137 291.86565 291.86565 201402.97 201402.97 2014.8625 2014.8625 2000 13.88743 13.88743 -145.88839 -145.88839 309.09716 309.09716 267628.17 267628.17 975.99252 975.99252 Loop time of 181.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.281 hours/ns, 5.524 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.72 | 176.72 | 176.72 | 0.0 | 97.63 Neigh | 3.5879 | 3.5879 | 3.5879 | 0.0 | 1.98 Comm | 0.23774 | 0.23774 | 0.23774 | 0.0 | 0.13 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.39216 | 0.39216 | 0.39216 | 0.0 | 0.22 Other | | 0.07467 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15066 ave 15066 max 15066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.64085e+06 ave 2.64085e+06 max 2.64085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2640854 Ave neighs/atom = 660.213 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 13.88743 13.88743 -145.88839 -145.88839 309.09716 309.09716 267628.17 267628.17 975.99252 975.99252 3000 43.636123 43.636123 -118.10056 -118.10056 312.89057 312.89057 331033.17 331033.17 597.5381 597.5381 Loop time of 129.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 36.006 hours/ns, 7.715 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.68 | 126.68 | 126.68 | 0.0 | 97.73 Neigh | 2.2807 | 2.2807 | 2.2807 | 0.0 | 1.76 Comm | 0.17185 | 0.17185 | 0.17185 | 0.0 | 0.13 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.39684 | 0.39684 | 0.39684 | 0.0 | 0.31 Other | | 0.09234 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13627 ave 13627 max 13627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.13031e+06 ave 2.13031e+06 max 2.13031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2130306 Ave neighs/atom = 532.577 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 43.636123 43.636123 -118.10056 -118.10056 312.89057 312.89057 331033.17 331033.17 597.5381 597.5381 4000 62.082683 62.082683 -98.144927 -98.144927 309.97118 309.97118 398820.78 398820.78 455.89982 455.89982 Loop time of 110.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.658 hours/ns, 9.060 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 97.54 Neigh | 2.0471 | 2.0471 | 2.0471 | 0.0 | 1.85 Comm | 0.21095 | 0.21095 | 0.21095 | 0.0 | 0.19 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.37948 | 0.37948 | 0.37948 | 0.0 | 0.34 Other | | 0.07578 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12421 ave 12421 max 12421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.77736e+06 ave 1.77736e+06 max 1.77736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1777360 Ave neighs/atom = 444.34 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 62.082683 62.082683 -98.144927 -98.144927 309.97118 309.97118 398820.78 398820.78 455.89982 455.89982 5000 79.708402 79.708402 -82.250258 -82.250258 313.32001 313.32001 475169.94 475169.94 360.95927 360.95927 Loop time of 86.1968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.944 hours/ns, 11.601 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.949 | 83.949 | 83.949 | 0.0 | 97.39 Neigh | 1.6056 | 1.6056 | 1.6056 | 0.0 | 1.86 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42129 | 0.42129 | 0.42129 | 0.0 | 0.49 Other | | 0.03756 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11371 ave 11371 max 11371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.4946e+06 ave 1.4946e+06 max 1.4946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1494598 Ave neighs/atom = 373.649 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.474323521981, Press = 358.033008851305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 79.708402 79.708402 -82.250258 -82.250258 313.32001 313.32001 475169.94 475169.94 360.95927 360.95927 6000 92.697712 92.697712 -71.009495 -71.009495 316.70269 316.70269 564476.99 564476.99 274.77906 274.77906 Loop time of 70.4834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.579 hours/ns, 14.188 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.495 | 68.495 | 68.495 | 0.0 | 97.18 Neigh | 1.3434 | 1.3434 | 1.3434 | 0.0 | 1.91 Comm | 0.16643 | 0.16643 | 0.16643 | 0.0 | 0.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40297 | 0.40297 | 0.40297 | 0.0 | 0.57 Other | | 0.07513 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10526 ave 10526 max 10526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24445e+06 ave 1.24445e+06 max 1.24445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244450 Ave neighs/atom = 311.113 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.332597280135, Press = 324.802869176352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 92.697712 92.697712 -71.009495 -71.009495 316.70269 316.70269 564476.99 564476.99 274.77906 274.77906 7000 101.93207 101.93207 -59.608426 -59.608426 312.51104 312.51104 666639.8 666639.8 226.75483 226.75483 Loop time of 58.2582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.183 hours/ns, 17.165 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.341 | 56.341 | 56.341 | 0.0 | 96.71 Neigh | 1.3668 | 1.3668 | 1.3668 | 0.0 | 2.35 Comm | 0.13991 | 0.13991 | 0.13991 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36302 | 0.36302 | 0.36302 | 0.0 | 0.62 Other | | 0.04787 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9719 ave 9719 max 9719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06217e+06 ave 1.06217e+06 max 1.06217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1062172 Ave neighs/atom = 265.543 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198985885667, Press = 293.861347010882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 101.93207 101.93207 -59.608426 -59.608426 312.51104 312.51104 666639.8 666639.8 226.75483 226.75483 8000 110.80468 110.80468 -50.511295 -50.511295 312.0767 312.0767 786022.29 786022.29 209.13257 209.13257 Loop time of 54.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.071 hours/ns, 18.431 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.66 | 52.66 | 52.66 | 0.0 | 97.06 Neigh | 1.029 | 1.029 | 1.029 | 0.0 | 1.90 Comm | 0.17589 | 0.17589 | 0.17589 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36201 | 0.36201 | 0.36201 | 0.0 | 0.67 Other | | 0.02806 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8903 ave 8903 max 8903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897412 ave 897412 max 897412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897412 Ave neighs/atom = 224.353 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.139054016431, Press = 269.529108141782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 110.80468 110.80468 -50.511295 -50.511295 312.0767 312.0767 786022.29 786022.29 209.13257 209.13257 9000 119.81214 119.81214 -43.276729 -43.276729 315.50648 315.50648 927161.8 927161.8 178.15236 178.15236 Loop time of 41.3409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.484 hours/ns, 24.189 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.06 | 40.06 | 40.06 | 0.0 | 96.90 Neigh | 0.76382 | 0.76382 | 0.76382 | 0.0 | 1.85 Comm | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33666 | 0.33666 | 0.33666 | 0.0 | 0.81 Other | | 0.02795 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8127 ave 8127 max 8127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760494 ave 760494 max 760494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760494 Ave neighs/atom = 190.124 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.136617443076, Press = 249.502754845501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 119.81214 119.81214 -43.276729 -43.276729 315.50648 315.50648 927161.8 927161.8 178.15236 178.15236 10000 126.22814 126.22814 -36.987228 -36.987228 315.75119 315.75119 1092199.6 1092199.6 146.48757 146.48757 Loop time of 41.2458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.457 hours/ns, 24.245 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.725 | 39.725 | 39.725 | 0.0 | 96.31 Neigh | 0.84723 | 0.84723 | 0.84723 | 0.0 | 2.05 Comm | 0.17062 | 0.17062 | 0.17062 | 0.0 | 0.41 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.4503 | 0.4503 | 0.4503 | 0.0 | 1.09 Other | | 0.05219 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7605 ave 7605 max 7605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 649210 ave 649210 max 649210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649210 Ave neighs/atom = 162.303 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.154778642182, Press = 231.596666945557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 126.22814 126.22814 -36.987228 -36.987228 315.75119 315.75119 1092199.6 1092199.6 146.48757 146.48757 11000 123.27368 123.27368 -32.386771 -32.386771 301.1357 301.1357 1288086.7 1288086.7 117.43748 117.43748 Loop time of 34.5424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.501 ns/day, 9.595 hours/ns, 28.950 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.117 | 33.117 | 33.117 | 0.0 | 95.87 Neigh | 0.81485 | 0.81485 | 0.81485 | 0.0 | 2.36 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41333 | 0.41333 | 0.41333 | 0.0 | 1.20 Other | | 0.06903 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550858 ave 550858 max 550858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550858 Ave neighs/atom = 137.714 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.184186647143, Press = 215.99059542586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 123.27368 123.27368 -32.386771 -32.386771 301.1357 301.1357 1288086.7 1288086.7 117.43748 117.43748 12000 136.37759 136.37759 -27.772436 -27.772436 317.55936 317.55936 1518443.8 1518443.8 107.80501 107.80501 Loop time of 28.0282 on 1 procs for 1000 steps with 4000 atoms Performance: 3.083 ns/day, 7.786 hours/ns, 35.678 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.933 | 26.933 | 26.933 | 0.0 | 96.09 Neigh | 0.49003 | 0.49003 | 0.49003 | 0.0 | 1.75 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42199 | 0.42199 | 0.42199 | 0.0 | 1.51 Other | | 0.0658 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6543 ave 6543 max 6543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466866 ave 466866 max 466866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466866 Ave neighs/atom = 116.716 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.061491873491, Press = 201.966796792911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 136.37759 136.37759 -27.772436 -27.772436 317.55936 317.55936 1518443.8 1518443.8 107.80501 107.80501 13000 138.11354 138.11354 -23.731971 -23.731971 313.10112 313.10112 1790561.8 1790561.8 90.727692 90.727692 Loop time of 23.6361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.308 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.34 | 22.34 | 22.34 | 0.0 | 94.52 Neigh | 0.72287 | 0.72287 | 0.72287 | 0.0 | 3.06 Comm | 0.068294 | 0.068294 | 0.068294 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.45988 | 0.45988 | 0.45988 | 0.0 | 1.95 Other | | 0.04476 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395902 ave 395902 max 395902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395902 Ave neighs/atom = 98.9755 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.043873866225, Press = 189.336289980836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 138.11354 138.11354 -23.731971 -23.731971 313.10112 313.10112 1790561.8 1790561.8 90.727692 90.727692 14000 141.27087 141.27087 -19.582917 -19.582917 311.18255 311.18255 2111616.2 2111616.2 75.482024 75.482024 Loop time of 24.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.250 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.483 | 23.483 | 23.483 | 0.0 | 94.52 Neigh | 0.73001 | 0.73001 | 0.73001 | 0.0 | 2.94 Comm | 0.15831 | 0.15831 | 0.15831 | 0.0 | 0.64 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.43088 | 0.43088 | 0.43088 | 0.0 | 1.73 Other | | 0.04293 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5707 ave 5707 max 5707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335892 ave 335892 max 335892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335892 Ave neighs/atom = 83.973 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.124518940459, Press = 177.910196037857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 141.27087 141.27087 -19.582917 -19.582917 311.18255 311.18255 2111616.2 2111616.2 75.482024 75.482024 15000 145.53735 145.53735 -16.118492 -16.118492 312.73419 312.73419 2488314.8 2488314.8 68.718102 68.718102 Loop time of 18.4838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.134 hours/ns, 54.101 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.42 | 17.42 | 17.42 | 0.0 | 94.24 Neigh | 0.51822 | 0.51822 | 0.51822 | 0.0 | 2.80 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.59 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39258 | 0.39258 | 0.39258 | 0.0 | 2.12 Other | | 0.04323 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373 ave 5373 max 5373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285754 ave 285754 max 285754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285754 Ave neighs/atom = 71.4385 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198830259889, Press = 167.445690617469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 145.53735 145.53735 -16.118492 -16.118492 312.73419 312.73419 2488314.8 2488314.8 68.718102 68.718102 16000 147.41921 147.41921 -14.356911 -14.356911 312.96687 312.96687 2928429.6 2928429.6 55.939006 55.939006 Loop time of 13.3888 on 1 procs for 1000 steps with 4000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.689 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.463 | 12.463 | 12.463 | 0.0 | 93.08 Neigh | 0.43829 | 0.43829 | 0.43829 | 0.0 | 3.27 Comm | 0.069236 | 0.069236 | 0.069236 | 0.0 | 0.52 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.38109 | 0.38109 | 0.38109 | 0.0 | 2.85 Other | | 0.03761 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241940 ave 241940 max 241940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241940 Ave neighs/atom = 60.485 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.180705778485, Press = 157.842654759136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 147.41921 147.41921 -14.356911 -14.356911 312.96687 312.96687 2928429.6 2928429.6 55.939006 55.939006 17000 152.53972 152.53972 -12.24816 -12.24816 318.79333 318.79333 3447737.9 3447737.9 49.363192 49.363192 Loop time of 12.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 7.110 ns/day, 3.376 hours/ns, 82.292 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.205 | 11.205 | 11.205 | 0.0 | 92.21 Neigh | 0.47926 | 0.47926 | 0.47926 | 0.0 | 3.94 Comm | 0.085787 | 0.085787 | 0.085787 | 0.0 | 0.71 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.35766 | 0.35766 | 0.35766 | 0.0 | 2.94 Other | | 0.02428 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205436 ave 205436 max 205436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205436 Ave neighs/atom = 51.359 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.158249767537, Press = 149.121742754833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 152.53972 152.53972 -12.24816 -12.24816 318.79333 318.79333 3447737.9 3447737.9 49.363192 49.363192 18000 151.0414 151.0414 -10.220798 -10.220798 311.97266 311.97266 4059748.8 4059748.8 41.216981 41.216981 Loop time of 9.47682 on 1 procs for 1000 steps with 4000 atoms Performance: 9.117 ns/day, 2.632 hours/ns, 105.521 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.669 | 8.669 | 8.669 | 0.0 | 91.48 Neigh | 0.37519 | 0.37519 | 0.37519 | 0.0 | 3.96 Comm | 0.089365 | 0.089365 | 0.089365 | 0.0 | 0.94 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.31938 | 0.31938 | 0.31938 | 0.0 | 3.37 Other | | 0.02386 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175662 ave 175662 max 175662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175662 Ave neighs/atom = 43.9155 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.109410057974, Press = 141.147590794113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 151.0414 151.0414 -10.220798 -10.220798 311.97266 311.97266 4059748.8 4059748.8 41.216981 41.216981 19000 151.65122 151.65122 -9.2380995 -9.2380995 311.25131 311.25131 4780252.1 4780252.1 34.684427 34.684427 Loop time of 9.2981 on 1 procs for 1000 steps with 4000 atoms Performance: 9.292 ns/day, 2.583 hours/ns, 107.549 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4542 | 8.4542 | 8.4542 | 0.0 | 90.92 Neigh | 0.36348 | 0.36348 | 0.36348 | 0.0 | 3.91 Comm | 0.088285 | 0.088285 | 0.088285 | 0.0 | 0.95 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36777 | 0.36777 | 0.36777 | 0.0 | 3.96 Other | | 0.02431 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149724 ave 149724 max 149724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149724 Ave neighs/atom = 37.431 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.013616590437, Press = 133.842469813512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.65122 151.65122 -9.2380995 -9.2380995 311.25131 311.25131 4780252.1 4780252.1 34.684427 34.684427 20000 153.51988 153.51988 -7.2975729 -7.2975729 311.11227 311.11227 5623199 5623199 30.116422 30.116422 Loop time of 9.99383 on 1 procs for 1000 steps with 4000 atoms Performance: 8.645 ns/day, 2.776 hours/ns, 100.062 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9616 | 8.9616 | 8.9616 | 0.0 | 89.67 Neigh | 0.4266 | 0.4266 | 0.4266 | 0.0 | 4.27 Comm | 0.064021 | 0.064021 | 0.064021 | 0.0 | 0.64 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.49267 | 0.49267 | 0.49267 | 0.0 | 4.93 Other | | 0.04888 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3870 ave 3870 max 3870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126782 ave 126782 max 126782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126782 Ave neighs/atom = 31.6955 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915065282612, Press = 127.118467865506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 153.51988 153.51988 -7.2975729 -7.2975729 311.11227 311.11227 5623199 5623199 30.116422 30.116422 21000 154.69276 154.69276 -6.4988517 -6.4988517 311.8361 311.8361 6613414 6613414 25.737162 25.737162 Loop time of 7.1368 on 1 procs for 1000 steps with 4000 atoms Performance: 12.106 ns/day, 1.982 hours/ns, 140.119 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3559 | 6.3559 | 6.3559 | 0.0 | 89.06 Neigh | 0.34096 | 0.34096 | 0.34096 | 0.0 | 4.78 Comm | 0.069736 | 0.069736 | 0.069736 | 0.0 | 0.98 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33387 | 0.33387 | 0.33387 | 0.0 | 4.68 Other | | 0.03629 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107868 ave 107868 max 107868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107868 Ave neighs/atom = 26.967 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840980627015, Press = 120.933000820786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 154.69276 154.69276 -6.4988517 -6.4988517 311.8361 311.8361 6613414 6613414 25.737162 25.737162 22000 156.58505 156.58505 -5.4649831 -5.4649831 313.49677 313.49677 7778034.8 7778034.8 21.731365 21.731365 Loop time of 7.22839 on 1 procs for 1000 steps with 4000 atoms Performance: 11.953 ns/day, 2.008 hours/ns, 138.343 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1354 | 6.1354 | 6.1354 | 0.0 | 84.88 Neigh | 0.40894 | 0.40894 | 0.40894 | 0.0 | 5.66 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 1.55 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.5193 | 0.5193 | 0.5193 | 0.0 | 7.18 Other | | 0.05243 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91744 ave 91744 max 91744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91744 Ave neighs/atom = 22.936 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796059964306, Press = 115.237452977611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 156.58505 156.58505 -5.4649831 -5.4649831 313.49677 313.49677 7778034.8 7778034.8 21.731365 21.731365 23000 158.12663 158.12663 -5.0052136 -5.0052136 315.58961 315.58961 9150471 9150471 18.632057 18.632057 Loop time of 5.31932 on 1 procs for 1000 steps with 4000 atoms Performance: 16.243 ns/day, 1.478 hours/ns, 187.994 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5062 | 4.5062 | 4.5062 | 0.0 | 84.71 Neigh | 0.30988 | 0.30988 | 0.30988 | 0.0 | 5.83 Comm | 0.052377 | 0.052377 | 0.052377 | 0.0 | 0.98 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42825 | 0.42825 | 0.42825 | 0.0 | 8.05 Other | | 0.02253 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78136 ave 78136 max 78136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78136 Ave neighs/atom = 19.534 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815122171889, Press = 109.983719022039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 158.12663 158.12663 -5.0052136 -5.0052136 315.58961 315.58961 9150471 9150471 18.632057 18.632057 24000 158.91723 158.91723 -3.9187599 -3.9187599 315.01727 315.01727 10761882 10761882 15.914291 15.914291 Loop time of 5.37827 on 1 procs for 1000 steps with 4000 atoms Performance: 16.065 ns/day, 1.494 hours/ns, 185.933 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5053 | 4.5053 | 4.5053 | 0.0 | 83.77 Neigh | 0.34316 | 0.34316 | 0.34316 | 0.0 | 6.38 Comm | 0.06345 | 0.06345 | 0.06345 | 0.0 | 1.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.44343 | 0.44343 | 0.44343 | 0.0 | 8.24 Other | | 0.02286 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66132 ave 66132 max 66132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66132 Ave neighs/atom = 16.533 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863115662623, Press = 105.125547395379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.04 | 25.04 | 25.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 158.91723 158.91723 -3.9187599 -3.9187599 315.01727 315.01727 10761882 10761882 15.914291 15.914291 25000 158.26523 158.26523 -3.395342 -3.395342 312.74333 312.74333 12655649 12655649 13.503886 13.503886 Loop time of 4.99409 on 1 procs for 1000 steps with 4000 atoms Performance: 17.300 ns/day, 1.387 hours/ns, 200.237 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1042 | 4.1042 | 4.1042 | 0.0 | 82.18 Neigh | 0.37087 | 0.37087 | 0.37087 | 0.0 | 7.43 Comm | 0.081173 | 0.081173 | 0.081173 | 0.0 | 1.63 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.41177 | 0.41177 | 0.41177 | 0.0 | 8.25 Other | | 0.02596 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2795 ave 2795 max 2795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56190 ave 56190 max 56190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56190 Ave neighs/atom = 14.0475 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86188132161, Press = 100.623542431346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 158.26523 158.26523 -3.395342 -3.395342 312.74333 312.74333 12655649 12655649 13.503886 13.503886 26000 160.56819 160.56819 -3.040816 -3.040816 316.51271 316.51271 14891021 14891021 11.558568 11.558568 Loop time of 6.13932 on 1 procs for 1000 steps with 4000 atoms Performance: 14.073 ns/day, 1.705 hours/ns, 162.884 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8565 | 4.8565 | 4.8565 | 0.0 | 79.11 Neigh | 0.44657 | 0.44657 | 0.44657 | 0.0 | 7.27 Comm | 0.052254 | 0.052254 | 0.052254 | 0.0 | 0.85 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.68767 | 0.68767 | 0.68767 | 0.0 | 11.20 Other | | 0.09625 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47782 ave 47782 max 47782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47782 Ave neighs/atom = 11.9455 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929241977728, Press = 96.4510480197671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 160.56819 160.56819 -3.040816 -3.040816 316.51271 316.51271 14891021 14891021 11.558568 11.558568 27000 160.03405 160.03405 -2.4891273 -2.4891273 314.41211 314.41211 17497654 17497654 9.8641324 9.8641324 Loop time of 3.0121 on 1 procs for 1000 steps with 4000 atoms Performance: 28.684 ns/day, 0.837 hours/ns, 331.994 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4231 | 2.4231 | 2.4231 | 0.0 | 80.45 Neigh | 0.18903 | 0.18903 | 0.18903 | 0.0 | 6.28 Comm | 0.032024 | 0.032024 | 0.032024 | 0.0 | 1.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.3343 | 0.3343 | 0.3343 | 0.0 | 11.10 Other | | 0.03361 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2461 ave 2461 max 2461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40820 ave 40820 max 40820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40820 Ave neighs/atom = 10.205 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915389146383, Press = 92.5666245068657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.06 | 25.06 | 25.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 160.03405 160.03405 -2.4891273 -2.4891273 314.41211 314.41211 17497654 17497654 9.8641324 9.8641324 28000 157.95781 157.95781 -2.0921255 -2.0921255 309.62745 309.62745 20565938 20565938 8.3360361 8.3360361 Loop time of 3.45997 on 1 procs for 1000 steps with 4000 atoms Performance: 24.971 ns/day, 0.961 hours/ns, 289.020 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7531 | 2.7531 | 2.7531 | 0.0 | 79.57 Neigh | 0.25104 | 0.25104 | 0.25104 | 0.0 | 7.26 Comm | 0.031705 | 0.031705 | 0.031705 | 0.0 | 0.92 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38986 | 0.38986 | 0.38986 | 0.0 | 11.27 Other | | 0.03422 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2301 ave 2301 max 2301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34812 ave 34812 max 34812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34812 Ave neighs/atom = 8.703 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937550770717, Press = 88.9524672265575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 157.95781 157.95781 -2.0921255 -2.0921255 309.62745 309.62745 20565938 20565938 8.3360361 8.3360361 29000 160.05575 160.05575 -1.8204035 -1.8204035 313.1604 313.1604 24149249 24149249 7.1527858 7.1527858 Loop time of 2.90744 on 1 procs for 1000 steps with 4000 atoms Performance: 29.717 ns/day, 0.808 hours/ns, 343.946 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 79.02 Neigh | 0.20349 | 0.20349 | 0.20349 | 0.0 | 7.00 Comm | 0.030962 | 0.030962 | 0.030962 | 0.0 | 1.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.33727 | 0.33727 | 0.33727 | 0.0 | 11.60 Other | | 0.03826 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29602 ave 29602 max 29602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29602 Ave neighs/atom = 7.4005 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898804114874, Press = 85.5808453610974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.1 | 25.1 | 25.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 160.05575 160.05575 -1.8204035 -1.8204035 313.1604 313.1604 24149249 24149249 7.1527858 7.1527858 30000 162.49064 162.49064 -1.6567351 -1.6567351 317.55422 317.55422 28371189 28371189 6.1555572 6.1555572 Loop time of 3.02963 on 1 procs for 1000 steps with 4000 atoms Performance: 28.518 ns/day, 0.842 hours/ns, 330.073 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1623 | 2.1623 | 2.1623 | 0.0 | 71.37 Neigh | 0.28243 | 0.28243 | 0.28243 | 0.0 | 9.32 Comm | 0.054302 | 0.054302 | 0.054302 | 0.0 | 1.79 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.50961 | 0.50961 | 0.50961 | 0.0 | 16.82 Other | | 0.02091 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1987 ave 1987 max 1987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25312 ave 25312 max 25312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25312 Ave neighs/atom = 6.328 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.924716808081, Press = 82.4341659120777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.11 | 25.11 | 25.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 162.49064 162.49064 -1.6567351 -1.6567351 317.55422 317.55422 28371189 28371189 6.1555572 6.1555572 31000 158.62343 158.62343 -1.523206 -1.523206 309.81453 309.81453 33297385 33297385 5.1134359 5.1134359 Loop time of 2.27389 on 1 procs for 1000 steps with 4000 atoms Performance: 37.997 ns/day, 0.632 hours/ns, 439.775 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.669 | 1.669 | 1.669 | 0.0 | 73.40 Neigh | 0.16453 | 0.16453 | 0.16453 | 0.0 | 7.24 Comm | 0.053486 | 0.053486 | 0.053486 | 0.0 | 2.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36692 | 0.36692 | 0.36692 | 0.0 | 16.14 Other | | 0.0199 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1868 ave 1868 max 1868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21486 ave 21486 max 21486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21486 Ave neighs/atom = 5.3715 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867553271817, Press = 79.4899502184839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.13 | 25.13 | 25.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 158.62343 158.62343 -1.523206 -1.523206 309.81453 309.81453 33297385 33297385 5.1134359 5.1134359 32000 160.62077 160.62077 -1.086404 -1.086404 312.8335 312.8335 39070442 39070442 4.4248954 4.4248954 Loop time of 2.14813 on 1 procs for 1000 steps with 4000 atoms Performance: 40.221 ns/day, 0.597 hours/ns, 465.521 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5023 | 1.5023 | 1.5023 | 0.0 | 69.93 Neigh | 0.219 | 0.219 | 0.219 | 0.0 | 10.20 Comm | 0.027151 | 0.027151 | 0.027151 | 0.0 | 1.26 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.36694 | 0.36694 | 0.36694 | 0.0 | 17.08 Other | | 0.0327 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1767 ave 1767 max 1767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18526 ave 18526 max 18526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18526 Ave neighs/atom = 4.6315 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.855644193836, Press = 76.7328122540679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.15 | 25.15 | 25.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 160.62077 160.62077 -1.086404 -1.086404 312.8335 312.8335 39070442 39070442 4.4248954 4.4248954 33000 161.52072 161.52072 -0.93273521 -0.93273521 314.27722 314.27722 45844840 45844840 3.772318 3.772318 Loop time of 1.85886 on 1 procs for 1000 steps with 4000 atoms Performance: 46.480 ns/day, 0.516 hours/ns, 537.963 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3084 | 1.3084 | 1.3084 | 0.0 | 70.39 Neigh | 0.15281 | 0.15281 | 0.15281 | 0.0 | 8.22 Comm | 0.024564 | 0.024564 | 0.024564 | 0.0 | 1.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35402 | 0.35402 | 0.35402 | 0.0 | 19.04 Other | | 0.01903 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1698 ave 1698 max 1698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 3.8955 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859144444469, Press = 74.1470967240669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.18 | 25.18 | 25.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 161.52072 161.52072 -0.93273521 -0.93273521 314.27722 314.27722 45844840 45844840 3.772318 3.772318 34000 163.56798 163.56798 -0.73678691 -0.73678691 317.85871 317.85871 53773150 53773150 3.2703144 3.2703144 Loop time of 1.65899 on 1 procs for 1000 steps with 4000 atoms Performance: 52.080 ns/day, 0.461 hours/ns, 602.777 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1418 | 1.1418 | 1.1418 | 0.0 | 68.83 Neigh | 0.13293 | 0.13293 | 0.13293 | 0.0 | 8.01 Comm | 0.059513 | 0.059513 | 0.059513 | 0.0 | 3.59 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29868 | 0.29868 | 0.29868 | 0.0 | 18.00 Other | | 0.02601 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13394 ave 13394 max 13394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13394 Ave neighs/atom = 3.3485 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884286676609, Press = 71.7185911603441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.21 | 25.21 | 25.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 163.56798 163.56798 -0.73678691 -0.73678691 317.85871 317.85871 53773150 53773150 3.2703144 3.2703144 35000 163.08367 163.08367 -0.72829707 -0.72829707 316.90536 316.90536 63062846 63062846 2.7745345 2.7745345 Loop time of 1.80124 on 1 procs for 1000 steps with 4000 atoms Performance: 47.967 ns/day, 0.500 hours/ns, 555.173 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 69.02 Neigh | 0.17938 | 0.17938 | 0.17938 | 0.0 | 9.96 Comm | 0.022987 | 0.022987 | 0.022987 | 0.0 | 1.28 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.33732 | 0.33732 | 0.33732 | 0.0 | 18.73 Other | | 0.01826 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1506 ave 1506 max 1506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11476 ave 11476 max 11476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11476 Ave neighs/atom = 2.869 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892606396061, Press = 69.4344535899732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.25 | 25.25 | 25.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.08367 163.08367 -0.72829707 -0.72829707 316.90536 316.90536 63062846 63062846 2.7745345 2.7745345 36000 159.97026 159.97026 -0.622268 -0.622268 310.67713 310.67713 73931348 73931348 2.3240769 2.3240769 Loop time of 1.95378 on 1 procs for 1000 steps with 4000 atoms Performance: 44.222 ns/day, 0.543 hours/ns, 511.828 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3229 | 1.3229 | 1.3229 | 0.0 | 67.71 Neigh | 0.20578 | 0.20578 | 0.20578 | 0.0 | 10.53 Comm | 0.03478 | 0.03478 | 0.03478 | 0.0 | 1.78 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.35981 | 0.35981 | 0.35981 | 0.0 | 18.42 Other | | 0.03045 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1399 ave 1399 max 1399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9914 ave 9914 max 9914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9914 Ave neighs/atom = 2.4785 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899530577289, Press = 67.2831252096013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.3 | 25.3 | 25.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 159.97026 159.97026 -0.622268 -0.622268 310.67713 310.67713 73931348 73931348 2.3240769 2.3240769 37000 159.03449 159.03449 -0.59239836 -0.59239836 308.80904 308.80904 86567778 86567778 1.9658588 1.9658588 Loop time of 3.43754 on 1 procs for 1000 steps with 4000 atoms Performance: 25.134 ns/day, 0.955 hours/ns, 290.906 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1817 | 2.1817 | 2.1817 | 0.0 | 63.47 Neigh | 0.44744 | 0.44744 | 0.44744 | 0.0 | 13.02 Comm | 0.043135 | 0.043135 | 0.043135 | 0.0 | 1.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.70602 | 0.70602 | 0.70602 | 0.0 | 20.54 Other | | 0.05917 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1321 ave 1321 max 1321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8400 ave 8400 max 8400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8400 Ave neighs/atom = 2.1 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830613149662, Press = 65.2538407844409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.34 | 25.34 | 25.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 159.03449 159.03449 -0.59239836 -0.59239836 308.80904 308.80904 86567778 86567778 1.9658588 1.9658588 38000 161.28941 161.28941 -0.6075978 -0.6075978 313.20073 313.20073 1.0137169e+08 1.0137169e+08 1.701214 1.701214 Loop time of 1.63097 on 1 procs for 1000 steps with 4000 atoms Performance: 52.974 ns/day, 0.453 hours/ns, 613.131 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 65.35 Neigh | 0.16294 | 0.16294 | 0.16294 | 0.0 | 9.99 Comm | 0.020985 | 0.020985 | 0.020985 | 0.0 | 1.29 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.36344 | 0.36344 | 0.36344 | 0.0 | 22.28 Other | | 0.01772 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7228 Ave neighs/atom = 1.807 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805110041763, Press = 63.3378234672104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.39 | 25.39 | 25.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 161.28941 161.28941 -0.6075978 -0.6075978 313.20073 313.20073 1.0137169e+08 1.0137169e+08 1.701214 1.701214 39000 161.37356 161.37356 -0.51025359 -0.51025359 313.17521 313.17521 1.1874558e+08 1.1874558e+08 1.4562509 1.4562509 Loop time of 1.71486 on 1 procs for 1000 steps with 4000 atoms Performance: 50.383 ns/day, 0.476 hours/ns, 583.139 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 63.40 Neigh | 0.17414 | 0.17414 | 0.17414 | 0.0 | 10.15 Comm | 0.020639 | 0.020639 | 0.020639 | 0.0 | 1.20 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.41518 | 0.41518 | 0.41518 | 0.0 | 24.21 Other | | 0.01758 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1206 ave 1206 max 1206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6216 ave 6216 max 6216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6216 Ave neighs/atom = 1.554 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806543692292, Press = 61.5265760809232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.45 | 25.45 | 25.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 161.37356 161.37356 -0.51025359 -0.51025359 313.17521 313.17521 1.1874558e+08 1.1874558e+08 1.4562509 1.4562509 40000 163.75817 163.75817 -0.46154914 -0.46154914 317.69419 317.69419 1.3906491e+08 1.3906491e+08 1.2573001 1.2573001 Loop time of 1.47135 on 1 procs for 1000 steps with 4000 atoms Performance: 58.721 ns/day, 0.409 hours/ns, 679.646 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91535 | 0.91535 | 0.91535 | 0.0 | 62.21 Neigh | 0.19157 | 0.19157 | 0.19157 | 0.0 | 13.02 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 1.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.314 | 0.314 | 0.314 | 0.0 | 21.34 Other | | 0.03029 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5272 ave 5272 max 5272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5272 Ave neighs/atom = 1.318 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823973092751, Press = 59.8120297097264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.54 | 25.54 | 25.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 163.75817 163.75817 -0.46154914 -0.46154914 317.69419 317.69419 1.3906491e+08 1.3906491e+08 1.2573001 1.2573001 41000 163.53042 163.53042 -0.33873253 -0.33873253 317.01599 317.01599 1.6274388e+08 1.6274388e+08 1.0725119 1.0725119 Loop time of 1.35296 on 1 procs for 1000 steps with 4000 atoms Performance: 63.860 ns/day, 0.376 hours/ns, 739.117 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78918 | 0.78918 | 0.78918 | 0.0 | 58.33 Neigh | 0.17613 | 0.17613 | 0.17613 | 0.0 | 13.02 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 1.43 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35113 | 0.35113 | 0.35113 | 0.0 | 25.95 Other | | 0.01714 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4486 Ave neighs/atom = 1.1215 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 162743875.921719 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:21:37