# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.253563612699509*${_u_distance} variable latticeconst_converted equal 5.253563612699509*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00102305 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_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 144997.99128488 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144997.99128488*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144997.99128488 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -209.34186 -209.34186 -371.21264 -371.21264 313.15 313.15 144997.99 144997.99 1192.4098 1192.4098 1000 -44.39791 -44.39791 -196.98358 -196.98358 295.18733 295.18733 198278.28 198278.28 1836.2038 1836.2038 Loop time of 15.153 on 1 procs for 1000 steps with 4000 atoms Performance: 5.702 ns/day, 4.209 hours/ns, 65.994 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.394 | 14.394 | 14.394 | 0.0 | 94.99 Neigh | 0.36263 | 0.36263 | 0.36263 | 0.0 | 2.39 Comm | 0.056996 | 0.056996 | 0.056996 | 0.0 | 0.38 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.29 | 0.29 | 0.29 | 0.0 | 1.91 Other | | 0.04974 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 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: 350622 ave 350622 max 350622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350622 Ave neighs/atom = 87.6555 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44.39791 -44.39791 -196.98358 -196.98358 295.18733 295.18733 198278.28 198278.28 1836.2038 1836.2038 2000 11.546044 11.546044 -147.89332 -147.89332 308.44627 308.44627 259805.48 259805.48 931.11081 931.11081 Loop time of 13.9015 on 1 procs for 1000 steps with 4000 atoms Performance: 6.215 ns/day, 3.862 hours/ns, 71.935 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.89 | 12.89 | 12.89 | 0.0 | 92.73 Neigh | 0.45952 | 0.45952 | 0.45952 | 0.0 | 3.31 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 0.95 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.36891 | 0.36891 | 0.36891 | 0.0 | 2.65 Other | | 0.05065 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5250 ave 5250 max 5250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268498 ave 268498 max 268498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268498 Ave neighs/atom = 67.1245 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 11.546044 11.546044 -147.89332 -147.89332 308.44627 308.44627 259805.48 259805.48 931.11081 931.11081 3000 40.512026 40.512026 -121.61484 -121.61484 313.64541 313.64541 320465.26 320465.26 590.08655 590.08655 Loop time of 9.39323 on 1 procs for 1000 steps with 4000 atoms Performance: 9.198 ns/day, 2.609 hours/ns, 106.460 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7391 | 8.7391 | 8.7391 | 0.0 | 93.04 Neigh | 0.29896 | 0.29896 | 0.29896 | 0.0 | 3.18 Comm | 0.063417 | 0.063417 | 0.063417 | 0.0 | 0.68 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26853 | 0.26853 | 0.26853 | 0.0 | 2.86 Other | | 0.02317 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216566 ave 216566 max 216566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216566 Ave neighs/atom = 54.1415 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.381 | 5.381 | 5.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 40.512026 40.512026 -121.61484 -121.61484 313.64541 313.64541 320465.26 320465.26 590.08655 590.08655 4000 59.330073 59.330073 -101.38501 -101.38501 310.91424 310.91424 385818.74 385818.74 441.70587 441.70587 Loop time of 7.88176 on 1 procs for 1000 steps with 4000 atoms Performance: 10.962 ns/day, 2.189 hours/ns, 126.875 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2473 | 7.2473 | 7.2473 | 0.0 | 91.95 Neigh | 0.25921 | 0.25921 | 0.25921 | 0.0 | 3.29 Comm | 0.057385 | 0.057385 | 0.057385 | 0.0 | 0.73 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.29302 | 0.29302 | 0.29302 | 0.0 | 3.72 Other | | 0.02479 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180578 ave 180578 max 180578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180578 Ave neighs/atom = 45.1445 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 59.330073 59.330073 -101.38501 -101.38501 310.91424 310.91424 385818.74 385818.74 441.70587 441.70587 5000 74.193773 74.193773 -86.548136 -86.548136 310.96612 310.96612 459287.02 459287.02 328.05814 328.05814 Loop time of 6.87083 on 1 procs for 1000 steps with 4000 atoms Performance: 12.575 ns/day, 1.909 hours/ns, 145.543 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2722 | 6.2722 | 6.2722 | 0.0 | 91.29 Neigh | 0.22993 | 0.22993 | 0.22993 | 0.0 | 3.35 Comm | 0.066241 | 0.066241 | 0.066241 | 0.0 | 0.96 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.27971 | 0.27971 | 0.27971 | 0.0 | 4.07 Other | | 0.02271 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4169 ave 4169 max 4169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152390 ave 152390 max 152390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152390 Ave neighs/atom = 38.0975 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.706455418156, Press = 337.047998957452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 74.193773 74.193773 -86.548136 -86.548136 310.96612 310.96612 459287.02 459287.02 328.05814 328.05814 6000 87.478741 87.478741 -73.37886 -73.37886 311.18994 311.18994 544213.12 544213.12 288.48535 288.48535 Loop time of 5.75755 on 1 procs for 1000 steps with 4000 atoms Performance: 15.006 ns/day, 1.599 hours/ns, 173.685 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1718 | 5.1718 | 5.1718 | 0.0 | 89.83 Neigh | 0.20189 | 0.20189 | 0.20189 | 0.0 | 3.51 Comm | 0.042356 | 0.042356 | 0.042356 | 0.0 | 0.74 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31923 | 0.31923 | 0.31923 | 0.0 | 5.54 Other | | 0.02226 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3950 ave 3950 max 3950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128594 ave 128594 max 128594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128594 Ave neighs/atom = 32.1485 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.021981473564, Press = 319.660191706321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 87.478741 87.478741 -73.37886 -73.37886 311.18994 311.18994 544213.12 544213.12 288.48535 288.48535 7000 98.987506 98.987506 -62.763613 -62.763613 312.91851 312.91851 643581.62 643581.62 250.02362 250.02362 Loop time of 5.83254 on 1 procs for 1000 steps with 4000 atoms Performance: 14.813 ns/day, 1.620 hours/ns, 171.452 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2139 | 5.2139 | 5.2139 | 0.0 | 89.39 Neigh | 0.21068 | 0.21068 | 0.21068 | 0.0 | 3.61 Comm | 0.057068 | 0.057068 | 0.057068 | 0.0 | 0.98 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32904 | 0.32904 | 0.32904 | 0.0 | 5.64 Other | | 0.0218 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109472 ave 109472 max 109472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109472 Ave neighs/atom = 27.368 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.113475161007, Press = 294.154228503403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 98.987506 98.987506 -62.763613 -62.763613 312.91851 312.91851 643581.62 643581.62 250.02362 250.02362 8000 107.31238 107.31238 -53.836693 -53.836693 311.75381 311.75381 758894.4 758894.4 197.92912 197.92912 Loop time of 4.82033 on 1 procs for 1000 steps with 4000 atoms Performance: 17.924 ns/day, 1.339 hours/ns, 207.454 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1561 | 4.1561 | 4.1561 | 0.0 | 86.22 Neigh | 0.24264 | 0.24264 | 0.24264 | 0.0 | 5.03 Comm | 0.050242 | 0.050242 | 0.050242 | 0.0 | 1.04 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32411 | 0.32411 | 0.32411 | 0.0 | 6.72 Other | | 0.04718 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93192 ave 93192 max 93192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93192 Ave neighs/atom = 23.298 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971709004702, Press = 270.650440931732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 107.31238 107.31238 -53.836693 -53.836693 311.75381 311.75381 758894.4 758894.4 197.92912 197.92912 9000 116.87744 116.87744 -44.584843 -44.584843 312.35974 312.35974 896969.75 896969.75 178.29748 178.29748 Loop time of 3.67177 on 1 procs for 1000 steps with 4000 atoms Performance: 23.531 ns/day, 1.020 hours/ns, 272.348 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1182 | 3.1182 | 3.1182 | 0.0 | 84.92 Neigh | 0.17818 | 0.17818 | 0.17818 | 0.0 | 4.85 Comm | 0.036708 | 0.036708 | 0.036708 | 0.0 | 1.00 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29938 | 0.29938 | 0.29938 | 0.0 | 8.15 Other | | 0.03924 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3204 ave 3204 max 3204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78942 ave 78942 max 78942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78942 Ave neighs/atom = 19.7355 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.073469545807, Press = 251.837271350234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 116.87744 116.87744 -44.584843 -44.584843 312.35974 312.35974 896969.75 896969.75 178.29748 178.29748 10000 123.64627 123.64627 -39.25034 -39.25034 315.13454 315.13454 1058161.9 1058161.9 147.52393 147.52393 Loop time of 3.56782 on 1 procs for 1000 steps with 4000 atoms Performance: 24.216 ns/day, 0.991 hours/ns, 280.283 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0211 | 3.0211 | 3.0211 | 0.0 | 84.68 Neigh | 0.18464 | 0.18464 | 0.18464 | 0.0 | 5.18 Comm | 0.033572 | 0.033572 | 0.033572 | 0.0 | 0.94 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.29464 | 0.29464 | 0.29464 | 0.0 | 8.26 Other | | 0.03376 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67474 ave 67474 max 67474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67474 Ave neighs/atom = 16.8685 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.099981825111, Press = 234.279291700951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.422 | 5.422 | 5.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 123.64627 123.64627 -39.25034 -39.25034 315.13454 315.13454 1058161.9 1058161.9 147.52393 147.52393 11000 130.04294 130.04294 -32.813136 -32.813136 315.05613 315.05613 1249351.8 1249351.8 132.90865 132.90865 Loop time of 2.88666 on 1 procs for 1000 steps with 4000 atoms Performance: 29.931 ns/day, 0.802 hours/ns, 346.421 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4064 | 2.4064 | 2.4064 | 0.0 | 83.36 Neigh | 0.15346 | 0.15346 | 0.15346 | 0.0 | 5.32 Comm | 0.03182 | 0.03182 | 0.03182 | 0.0 | 1.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27436 | 0.27436 | 0.27436 | 0.0 | 9.50 Other | | 0.02059 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2792 ave 2792 max 2792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56946 ave 56946 max 56946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56946 Ave neighs/atom = 14.2365 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212909556195, Press = 218.816127517279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.43 | 5.43 | 5.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 130.04294 130.04294 -32.813136 -32.813136 315.05613 315.05613 1249351.8 1249351.8 132.90865 132.90865 12000 133.86647 133.86647 -28.562929 -28.562929 314.23069 314.23069 1474954.6 1474954.6 110.45571 110.45571 Loop time of 2.94453 on 1 procs for 1000 steps with 4000 atoms Performance: 29.343 ns/day, 0.818 hours/ns, 339.613 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4104 | 2.4104 | 2.4104 | 0.0 | 81.86 Neigh | 0.13839 | 0.13839 | 0.13839 | 0.0 | 4.70 Comm | 0.061807 | 0.061807 | 0.061807 | 0.0 | 2.10 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28741 | 0.28741 | 0.28741 | 0.0 | 9.76 Other | | 0.04647 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2609 ave 2609 max 2609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48210 ave 48210 max 48210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48210 Ave neighs/atom = 12.0525 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218348851022, Press = 204.826117954951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 133.86647 133.86647 -28.562929 -28.562929 314.23069 314.23069 1474954.6 1474954.6 110.45571 110.45571 13000 136.75341 136.75341 -23.938131 -23.938131 310.86868 310.86868 1740664.4 1740664.4 92.211152 92.211152 Loop time of 2.53709 on 1 procs for 1000 steps with 4000 atoms Performance: 34.055 ns/day, 0.705 hours/ns, 394.153 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0338 | 2.0338 | 2.0338 | 0.0 | 80.16 Neigh | 0.11523 | 0.11523 | 0.11523 | 0.0 | 4.54 Comm | 0.02951 | 0.02951 | 0.02951 | 0.0 | 1.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33168 | 0.33168 | 0.33168 | 0.0 | 13.07 Other | | 0.02686 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2453 ave 2453 max 2453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41310 ave 41310 max 41310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41310 Ave neighs/atom = 10.3275 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238570727186, Press = 192.065479751079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.448 | 5.448 | 5.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 136.75341 136.75341 -23.938131 -23.938131 310.86868 310.86868 1740664.4 1740664.4 92.211152 92.211152 14000 140.76309 140.76309 -19.990073 -19.990073 310.98789 310.98789 2051682.2 2051682.2 80.374276 80.374276 Loop time of 2.22477 on 1 procs for 1000 steps with 4000 atoms Performance: 38.835 ns/day, 0.618 hours/ns, 449.484 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7584 | 1.7584 | 1.7584 | 0.0 | 79.04 Neigh | 0.14672 | 0.14672 | 0.14672 | 0.0 | 6.59 Comm | 0.028517 | 0.028517 | 0.028517 | 0.0 | 1.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2704 | 0.2704 | 0.2704 | 0.0 | 12.15 Other | | 0.02066 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34572 ave 34572 max 34572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34572 Ave neighs/atom = 8.643 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.182561370613, Press = 180.402024814399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.468 | 5.468 | 5.468 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 140.76309 140.76309 -19.990073 -19.990073 310.98789 310.98789 2051682.2 2051682.2 80.374276 80.374276 15000 143.71504 143.71504 -17.315547 -17.315547 311.52458 311.52458 2420537.8 2420537.8 69.582131 69.582131 Loop time of 2.18018 on 1 procs for 1000 steps with 4000 atoms Performance: 39.630 ns/day, 0.606 hours/ns, 458.677 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6161 | 1.6161 | 1.6161 | 0.0 | 74.13 Neigh | 0.15549 | 0.15549 | 0.15549 | 0.0 | 7.13 Comm | 0.043181 | 0.043181 | 0.043181 | 0.0 | 1.98 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34472 | 0.34472 | 0.34472 | 0.0 | 15.81 Other | | 0.02064 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29698 ave 29698 max 29698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29698 Ave neighs/atom = 7.4245 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037310912622, Press = 169.873776620975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 143.71504 143.71504 -17.315547 -17.315547 311.52458 311.52458 2420537.8 2420537.8 69.582131 69.582131 16000 145.57167 145.57167 -14.811018 -14.811018 310.27118 310.27118 2856014.9 2856014.9 58.54263 58.54263 Loop time of 1.56536 on 1 procs for 1000 steps with 4000 atoms Performance: 55.195 ns/day, 0.435 hours/ns, 638.831 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 75.01 Neigh | 0.081737 | 0.081737 | 0.081737 | 0.0 | 5.22 Comm | 0.025172 | 0.025172 | 0.025172 | 0.0 | 1.61 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.26526 | 0.26526 | 0.26526 | 0.0 | 16.95 Other | | 0.01893 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2055 ave 2055 max 2055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25414 ave 25414 max 25414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25414 Ave neighs/atom = 6.3535 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929920150475, Press = 160.258760707194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.492 | 5.492 | 5.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 145.57167 145.57167 -14.811018 -14.811018 310.27118 310.27118 2856014.9 2856014.9 58.54263 58.54263 17000 149.31103 149.31103 -13.622558 -13.622558 315.20607 315.20607 3371533 3371533 48.667528 48.667528 Loop time of 1.81036 on 1 procs for 1000 steps with 4000 atoms Performance: 47.725 ns/day, 0.503 hours/ns, 552.377 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3059 | 1.3059 | 1.3059 | 0.0 | 72.14 Neigh | 0.11876 | 0.11876 | 0.11876 | 0.0 | 6.56 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 1.37 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 18.60 Other | | 0.02408 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1897 ave 1897 max 1897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21880 ave 21880 max 21880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21880 Ave neighs/atom = 5.47 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.96067413378, Press = 151.493271576557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.518 | 5.518 | 5.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 149.31103 149.31103 -13.622558 -13.622558 315.20607 315.20607 3371533 3371533 48.667528 48.667528 18000 149.46351 149.46351 -10.734092 -10.734092 309.91312 309.91312 3973656.8 3973656.8 42.309352 42.309352 Loop time of 1.76858 on 1 procs for 1000 steps with 4000 atoms Performance: 48.853 ns/day, 0.491 hours/ns, 565.427 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 70.45 Neigh | 0.10183 | 0.10183 | 0.10183 | 0.0 | 5.76 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 1.43 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.36219 | 0.36219 | 0.36219 | 0.0 | 20.48 Other | | 0.03337 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1801 ave 1801 max 1801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18200 ave 18200 max 18200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18200 Ave neighs/atom = 4.55 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9566652342, Press = 143.403784416017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.548 | 5.548 | 5.548 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 149.46351 149.46351 -10.734092 -10.734092 309.91312 309.91312 3973656.8 3973656.8 42.309352 42.309352 19000 151.62235 151.62235 -9.3820468 -9.3820468 311.47392 311.47392 4679140.7 4679140.7 34.761978 34.761978 Loop time of 1.34714 on 1 procs for 1000 steps with 4000 atoms Performance: 64.136 ns/day, 0.374 hours/ns, 742.316 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92832 | 0.92832 | 0.92832 | 0.0 | 68.91 Neigh | 0.082668 | 0.082668 | 0.082668 | 0.0 | 6.14 Comm | 0.028097 | 0.028097 | 0.028097 | 0.0 | 2.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27123 | 0.27123 | 0.27123 | 0.0 | 20.13 Other | | 0.03678 | | | 2.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1709 ave 1709 max 1709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15054 ave 15054 max 15054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15054 Ave neighs/atom = 3.7635 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.937003656079, Press = 135.9671324046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.62235 151.62235 -9.3820468 -9.3820468 311.47392 311.47392 4679140.7 4679140.7 34.761978 34.761978 20000 154.16655 154.16655 -7.8618718 -7.8618718 313.45497 313.45497 5508474.3 5508474.3 30.617404 30.617404 Loop time of 1.19665 on 1 procs for 1000 steps with 4000 atoms Performance: 72.202 ns/day, 0.332 hours/ns, 835.666 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8132 | 0.8132 | 0.8132 | 0.0 | 67.96 Neigh | 0.064153 | 0.064153 | 0.064153 | 0.0 | 5.36 Comm | 0.047221 | 0.047221 | 0.047221 | 0.0 | 3.95 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25297 | 0.25297 | 0.25297 | 0.0 | 21.14 Other | | 0.01905 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1583 ave 1583 max 1583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12908 ave 12908 max 12908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12908 Ave neighs/atom = 3.227 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851612298103, Press = 129.137238792399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.599 | 5.599 | 5.599 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 154.16655 154.16655 -7.8618718 -7.8618718 313.45497 313.45497 5508474.3 5508474.3 30.617404 30.617404 21000 155.36225 155.36225 -6.8744526 -6.8744526 313.85791 313.85791 6489995.8 6489995.8 26.185575 26.185575 Loop time of 1.23095 on 1 procs for 1000 steps with 4000 atoms Performance: 70.190 ns/day, 0.342 hours/ns, 812.383 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8099 | 0.8099 | 0.8099 | 0.0 | 65.79 Neigh | 0.085365 | 0.085365 | 0.085365 | 0.0 | 6.93 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 1.59 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29851 | 0.29851 | 0.29851 | 0.0 | 24.25 Other | | 0.01753 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1534 ave 1534 max 1534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11050 ave 11050 max 11050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11050 Ave neighs/atom = 2.7625 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.873981694607, Press = 122.87170056657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.637 | 5.637 | 5.637 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 155.36225 155.36225 -6.8744526 -6.8744526 313.85791 313.85791 6489995.8 6489995.8 26.185575 26.185575 22000 157.1467 157.1467 -5.5934022 -5.5934022 314.83176 314.83176 7643203.4 7643203.4 22.15031 22.15031 Loop time of 1.03723 on 1 procs for 1000 steps with 4000 atoms Performance: 83.299 ns/day, 0.288 hours/ns, 964.108 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66311 | 0.66311 | 0.66311 | 0.0 | 63.93 Neigh | 0.089604 | 0.089604 | 0.089604 | 0.0 | 8.64 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 1.96 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.24478 | 0.24478 | 0.24478 | 0.0 | 23.60 Other | | 0.01932 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1446 ave 1446 max 1446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9274 ave 9274 max 9274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9274 Ave neighs/atom = 2.3185 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.893928021532, Press = 117.091047916442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.68 | 5.68 | 5.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 157.1467 157.1467 -5.5934022 -5.5934022 314.83176 314.83176 7643203.4 7643203.4 22.15031 22.15031 23000 156.13708 156.13708 -5.0376804 -5.0376804 311.80351 311.80351 8998063.1 8998063.1 18.696917 18.696917 Loop time of 1.55142 on 1 procs for 1000 steps with 4000 atoms Performance: 55.691 ns/day, 0.431 hours/ns, 644.569 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 66.08 Neigh | 0.091347 | 0.091347 | 0.091347 | 0.0 | 5.89 Comm | 0.033125 | 0.033125 | 0.033125 | 0.0 | 2.14 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.3787 | 0.3787 | 0.3787 | 0.0 | 24.41 Other | | 0.02296 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8136 ave 8136 max 8136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8136 Ave neighs/atom = 2.034 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922534471497, Press = 111.750343804287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 156.13708 156.13708 -5.0376804 -5.0376804 311.80351 311.80351 8998063.1 8998063.1 18.696917 18.696917 24000 155.77893 155.77893 -4.4198793 -4.4198793 309.91546 309.91546 10601524 10601524 15.854437 15.854437 Loop time of 1.30861 on 1 procs for 1000 steps with 4000 atoms Performance: 66.024 ns/day, 0.364 hours/ns, 764.170 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82217 | 0.82217 | 0.82217 | 0.0 | 62.83 Neigh | 0.090512 | 0.090512 | 0.090512 | 0.0 | 6.92 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 1.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34706 | 0.34706 | 0.34706 | 0.0 | 26.52 Other | | 0.03103 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1256 ave 1256 max 1256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6984 Ave neighs/atom = 1.746 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.946091694862, Press = 106.820239343938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.804 | 5.804 | 5.804 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 155.77893 155.77893 -4.4198793 -4.4198793 309.91546 309.91546 10601524 10601524 15.854437 15.854437 25000 158.89046 158.89046 -3.5865642 -3.5865642 314.32281 314.32281 12476072 12476072 13.750577 13.750577 Loop time of 1.00819 on 1 procs for 1000 steps with 4000 atoms Performance: 85.698 ns/day, 0.280 hours/ns, 991.880 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60358 | 0.60358 | 0.60358 | 0.0 | 59.87 Neigh | 0.07479 | 0.07479 | 0.07479 | 0.0 | 7.42 Comm | 0.031734 | 0.031734 | 0.031734 | 0.0 | 3.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.28101 | 0.28101 | 0.28101 | 0.0 | 27.87 Other | | 0.01701 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6018 ave 6018 max 6018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6018 Ave neighs/atom = 1.5045 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.953903968938, Press = 102.244475142873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 158.89046 158.89046 -3.5865642 -3.5865642 314.32281 314.32281 12476072 12476072 13.750577 13.750577 26000 155.77315 155.77315 -3.1305099 -3.1305099 307.4099 307.4099 14680797 14680797 11.507166 11.507166 Loop time of 1.09882 on 1 procs for 1000 steps with 4000 atoms Performance: 78.630 ns/day, 0.305 hours/ns, 910.069 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66312 | 0.66312 | 0.66312 | 0.0 | 60.35 Neigh | 0.094932 | 0.094932 | 0.094932 | 0.0 | 8.64 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 1.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30411 | 0.30411 | 0.30411 | 0.0 | 27.68 Other | | 0.01907 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1137 ave 1137 max 1137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5154 ave 5154 max 5154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5154 Ave neighs/atom = 1.2885 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971618289464, Press = 97.9975097927701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 155.77315 155.77315 -3.1305099 -3.1305099 307.4099 307.4099 14680797 14680797 11.507166 11.507166 27000 159.59556 159.59556 -2.7930489 -2.7930489 314.15178 314.15178 17258827 17258827 9.9191267 9.9191267 Loop time of 1.1348 on 1 procs for 1000 steps with 4000 atoms Performance: 76.137 ns/day, 0.315 hours/ns, 881.215 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67631 | 0.67631 | 0.67631 | 0.0 | 59.60 Neigh | 0.069453 | 0.069453 | 0.069453 | 0.0 | 6.12 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 1.53 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.35247 | 0.35247 | 0.35247 | 0.0 | 31.06 Other | | 0.01907 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4208 Ave neighs/atom = 1.052 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.906236097134, Press = 94.0488301394215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.025 | 6.025 | 6.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 159.59556 159.59556 -2.7930489 -2.7930489 314.15178 314.15178 17258827 17258827 9.9191267 9.9191267 28000 160.15438 160.15438 -2.3366549 -2.3366549 314.34993 314.34993 20292356 20292356 8.5056368 8.5056368 Loop time of 1.06514 on 1 procs for 1000 steps with 4000 atoms Performance: 81.116 ns/day, 0.296 hours/ns, 938.842 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67373 | 0.67373 | 0.67373 | 0.0 | 63.25 Neigh | 0.069367 | 0.069367 | 0.069367 | 0.0 | 6.51 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 1.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28652 | 0.28652 | 0.28652 | 0.0 | 26.90 Other | | 0.01878 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 997 ave 997 max 997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3566 ave 3566 max 3566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3566 Ave neighs/atom = 0.8915 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.895374984819, Press = 90.3736205341038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.138 | 6.138 | 6.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.15438 160.15438 -2.3366549 -2.3366549 314.34993 314.34993 20292356 20292356 8.5056368 8.5056368 29000 162.04063 162.04063 -1.9951346 -1.9951346 317.33832 317.33832 23855271 23855271 7.3310727 7.3310727 Loop time of 0.989387 on 1 procs for 1000 steps with 4000 atoms Performance: 87.327 ns/day, 0.275 hours/ns, 1010.727 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50411 | 0.50411 | 0.50411 | 0.0 | 50.95 Neigh | 0.13213 | 0.13213 | 0.13213 | 0.0 | 13.35 Comm | 0.028552 | 0.028552 | 0.028552 | 0.0 | 2.89 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.29075 | 0.29075 | 0.29075 | 0.0 | 29.39 Other | | 0.03379 | | | 3.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3050 Ave neighs/atom = 0.7625 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.91605311621, Press = 86.947884817063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.264 | 6.264 | 6.264 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 162.04063 162.04063 -1.9951346 -1.9951346 317.33832 317.33832 23855271 23855271 7.3310727 7.3310727 30000 162.27586 162.27586 -1.8116405 -1.8116405 317.4384 317.4384 28018862 28018862 6.2501129 6.2501129 Loop time of 0.922834 on 1 procs for 1000 steps with 4000 atoms Performance: 93.625 ns/day, 0.256 hours/ns, 1083.618 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46195 | 0.46195 | 0.46195 | 0.0 | 50.06 Neigh | 0.10626 | 0.10626 | 0.10626 | 0.0 | 11.51 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 2.93 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.31117 | 0.31117 | 0.31117 | 0.0 | 33.72 Other | | 0.01636 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2634 Ave neighs/atom = 0.6585 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.862778382891, Press = 83.747178254731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.402 | 6.402 | 6.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 162.27586 162.27586 -1.8116405 -1.8116405 317.4384 317.4384 28018862 28018862 6.2501129 6.2501129 31000 161.08997 161.08997 -1.4951269 -1.4951269 314.53189 314.53189 32898552 32898552 5.2528329 5.2528329 Loop time of 1.04136 on 1 procs for 1000 steps with 4000 atoms Performance: 82.968 ns/day, 0.289 hours/ns, 960.282 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47663 | 0.47663 | 0.47663 | 0.0 | 45.77 Neigh | 0.083703 | 0.083703 | 0.083703 | 0.0 | 8.04 Comm | 0.014453 | 0.014453 | 0.014453 | 0.0 | 1.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43551 | 0.43551 | 0.43551 | 0.0 | 41.82 Other | | 0.03102 | | | 2.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2254 ave 2254 max 2254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2254 Ave neighs/atom = 0.5635 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849429259434, Press = 80.7543603302432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.608 | 6.608 | 6.608 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 161.08997 161.08997 -1.4951269 -1.4951269 314.53189 314.53189 32898552 32898552 5.2528329 5.2528329 32000 157.7198 157.7198 -1.3760109 -1.3760109 307.78163 307.78163 38606927 38606927 4.3677572 4.3677572 Loop time of 0.748114 on 1 procs for 1000 steps with 4000 atoms Performance: 115.490 ns/day, 0.208 hours/ns, 1336.695 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3868 | 0.3868 | 0.3868 | 0.0 | 51.70 Neigh | 0.077672 | 0.077672 | 0.077672 | 0.0 | 10.38 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 1.91 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 33.52 Other | | 0.01857 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 803 ave 803 max 803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1940 ave 1940 max 1940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1940 Ave neighs/atom = 0.485 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.774417406382, Press = 77.9514748778346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.779 | 6.779 | 6.779 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 157.7198 157.7198 -1.3760109 -1.3760109 307.78163 307.78163 38606927 38606927 4.3677572 4.3677572 33000 160.51371 160.51371 -1.1519916 -1.1519916 312.75326 312.75326 45305943 45305943 3.7767723 3.7767723 Loop time of 0.751203 on 1 procs for 1000 steps with 4000 atoms Performance: 115.016 ns/day, 0.209 hours/ns, 1331.198 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36551 | 0.36551 | 0.36551 | 0.0 | 48.66 Neigh | 0.08418 | 0.08418 | 0.08418 | 0.0 | 11.21 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 2.04 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.26331 | 0.26331 | 0.26331 | 0.0 | 35.05 Other | | 0.02281 | | | 3.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1672 ave 1672 max 1672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672 Ave neighs/atom = 0.418 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752194858972, Press = 75.3233354806141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 160.51371 160.51371 -1.1519916 -1.1519916 312.75326 312.75326 45305943 45305943 3.7767723 3.7767723 34000 160.78056 160.78056 -0.92390851 -0.92390851 312.82826 312.82826 53183062 53183062 3.2336997 3.2336997 Loop time of 0.755362 on 1 procs for 1000 steps with 4000 atoms Performance: 114.382 ns/day, 0.210 hours/ns, 1323.868 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3501 | 0.3501 | 0.3501 | 0.0 | 46.35 Neigh | 0.09011 | 0.09011 | 0.09011 | 0.0 | 11.93 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 2.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.28038 | 0.28038 | 0.28038 | 0.0 | 37.12 Other | | 0.01832 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1420 Ave neighs/atom = 0.355 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76238622886, Press = 72.8556891223723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.308 | 7.308 | 7.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 160.78056 160.78056 -0.92390851 -0.92390851 312.82826 312.82826 53183062 53183062 3.2336997 3.2336997 35000 163.19673 163.19673 -0.92001 -0.92001 317.49496 317.49496 62405486 62405486 2.8017327 2.8017327 Loop time of 0.746348 on 1 procs for 1000 steps with 4000 atoms Performance: 115.764 ns/day, 0.207 hours/ns, 1339.857 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33809 | 0.33809 | 0.33809 | 0.0 | 45.30 Neigh | 0.093552 | 0.093552 | 0.093552 | 0.0 | 12.53 Comm | 0.011674 | 0.011674 | 0.011674 | 0.0 | 1.56 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.2881 | 0.2881 | 0.2881 | 0.0 | 38.60 Other | | 0.01489 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1196 Ave neighs/atom = 0.299 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.777619635751, Press = 70.5347199676203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.616 | 7.616 | 7.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.19673 163.19673 -0.92001 -0.92001 317.49496 317.49496 62405486 62405486 2.8017327 2.8017327 36000 163.14155 163.14155 -0.63234821 -0.63234821 316.83171 316.83171 73203148 73203148 2.3786779 2.3786779 Loop time of 0.832121 on 1 procs for 1000 steps with 4000 atoms Performance: 103.831 ns/day, 0.231 hours/ns, 1201.748 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36214 | 0.36214 | 0.36214 | 0.0 | 43.52 Neigh | 0.12346 | 0.12346 | 0.12346 | 0.0 | 14.84 Comm | 0.012887 | 0.012887 | 0.012887 | 0.0 | 1.55 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31599 | 0.31599 | 0.31599 | 0.0 | 37.97 Other | | 0.0176 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 601 ave 601 max 601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1016 ave 1016 max 1016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1016 Ave neighs/atom = 0.254 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781795487146, Press = 68.3487642439143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.954 | 7.954 | 7.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 163.14155 163.14155 -0.63234821 -0.63234821 316.83171 316.83171 73203148 73203148 2.3786779 2.3786779 37000 159.36741 159.36741 -0.40415067 -0.40415067 309.08892 309.08892 85824674 85824674 1.9964326 1.9964326 Loop time of 0.708527 on 1 procs for 1000 steps with 4000 atoms Performance: 121.943 ns/day, 0.197 hours/ns, 1411.379 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31215 | 0.31215 | 0.31215 | 0.0 | 44.06 Neigh | 0.10186 | 0.10186 | 0.10186 | 0.0 | 14.38 Comm | 0.011047 | 0.011047 | 0.011047 | 0.0 | 1.56 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.26843 | 0.26843 | 0.26843 | 0.0 | 37.89 Other | | 0.01499 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 856 Ave neighs/atom = 0.214 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772491603855, Press = 66.2871695855385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.325 | 8.325 | 8.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 159.36741 159.36741 -0.40415067 -0.40415067 309.08892 309.08892 85824674 85824674 1.9964326 1.9964326 38000 160.00089 160.00089 -0.49206672 -0.49206672 310.4845 310.4845 1.0052594e+08 1.0052594e+08 1.7045222 1.7045222 Loop time of 0.799264 on 1 procs for 1000 steps with 4000 atoms Performance: 108.099 ns/day, 0.222 hours/ns, 1251.151 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36337 | 0.36337 | 0.36337 | 0.0 | 45.46 Neigh | 0.1426 | 0.1426 | 0.1426 | 0.0 | 17.84 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 1.55 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.26376 | 0.26376 | 0.26376 | 0.0 | 33.00 Other | | 0.01708 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 720 ave 720 max 720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720 Ave neighs/atom = 0.18 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.704110280658, Press = 64.340291132826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.836 | 8.836 | 8.836 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 160.00089 160.00089 -0.49206672 -0.49206672 310.4845 310.4845 1.0052594e+08 1.0052594e+08 1.7045222 1.7045222 39000 161.73594 161.73594 -0.39775519 -0.39775519 313.65863 313.65863 1.1778798e+08 1.1778798e+08 1.4690897 1.4690897 Loop time of 1.11661 on 1 procs for 1000 steps with 4000 atoms Performance: 77.377 ns/day, 0.310 hours/ns, 895.567 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45401 | 0.45401 | 0.45401 | 0.0 | 40.66 Neigh | 0.21294 | 0.21294 | 0.21294 | 0.0 | 19.07 Comm | 0.012219 | 0.012219 | 0.012219 | 0.0 | 1.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42079 | 0.42079 | 0.42079 | 0.0 | 37.68 Other | | 0.0166 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598 Ave neighs/atom = 0.1495 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.68806163065, Press = 62.499890684853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.403 | 9.403 | 9.403 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 161.73594 161.73594 -0.39775519 -0.39775519 313.65863 313.65863 1.1778798e+08 1.1778798e+08 1.4690897 1.4690897 40000 161.50631 161.50631 -0.30508709 -0.30508709 313.03512 313.03512 1.380336e+08 1.380336e+08 1.2503712 1.2503712 Loop time of 1.92929 on 1 procs for 1000 steps with 4000 atoms Performance: 44.783 ns/day, 0.536 hours/ns, 518.325 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85778 | 0.85778 | 0.85778 | 0.0 | 44.46 Neigh | 0.42874 | 0.42874 | 0.42874 | 0.0 | 22.22 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 2.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.55215 | 0.55215 | 0.55215 | 0.0 | 28.62 Other | | 0.0475 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478 Ave neighs/atom = 0.1195 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.696105557195, Press = 60.7578915491622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 161.50631 161.50631 -0.30508709 -0.30508709 313.03512 313.03512 1.380336e+08 1.380336e+08 1.2503712 1.2503712 41000 164.3549 164.3549 -0.27335943 -0.27335943 318.48453 318.48453 1.6171248e+08 1.6171248e+08 1.0875854 1.0875854 Loop time of 0.938167 on 1 procs for 1000 steps with 4000 atoms Performance: 92.094 ns/day, 0.261 hours/ns, 1065.908 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38083 | 0.38083 | 0.38083 | 0.0 | 40.59 Neigh | 0.22957 | 0.22957 | 0.22957 | 0.0 | 24.47 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 2.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29147 | 0.29147 | 0.29147 | 0.0 | 31.07 Other | | 0.01328 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 468 ave 468 max 468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454 Ave neighs/atom = 0.1135 Neighbor list builds = 51 Dangerous builds = 0 if "${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 161712482.287522 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:01:59