# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.248509056866169*${_u_distance} variable latticeconst_converted equal 5.248509056866169*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24850905686617 Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020493 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar 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 144579.877647162 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(1*1*${_u_distance}) variable V0_metal equal 144579.877647162/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144579.877647162*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144579.877647162 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -173.81303 -173.81303 -346.02203 -346.02203 333.15 333.15 144579.88 144579.88 1272.2349 1272.2349 1000 -21.322487 -21.322487 -182.63031 -182.63031 312.06092 312.06092 203542.11 203542.11 2218.5792 2218.5792 Loop time of 80.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.229 hours/ns, 12.496 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.761 | 77.761 | 77.761 | 0.0 | 97.17 Neigh | 1.6064 | 1.6064 | 1.6064 | 0.0 | 2.01 Comm | 0.17165 | 0.17165 | 0.17165 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.46564 | 0.46564 | 0.46564 | 0.0 | 0.58 Other | | 0.02105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10515 ave 10515 max 10515 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: 1.23789e+06 ave 1.23789e+06 max 1.23789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1237892 Ave neighs/atom = 309.473 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21.322487 -21.322487 -182.63031 -182.63031 312.06092 312.06092 203542.11 203542.11 2218.5792 2218.5792 2000 35.7782 35.7782 -139.05258 -139.05258 338.22199 338.22199 271368.77 271368.77 1036.6598 1036.6598 Loop time of 57.5408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.984 hours/ns, 17.379 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.506 | 55.506 | 55.506 | 0.0 | 96.46 Neigh | 1.4162 | 1.4162 | 1.4162 | 0.0 | 2.46 Comm | 0.19041 | 0.19041 | 0.19041 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33769 | 0.33769 | 0.33769 | 0.0 | 0.59 Other | | 0.09073 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923592 ave 923592 max 923592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923592 Ave neighs/atom = 230.898 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 35.7782 35.7782 -139.05258 -139.05258 338.22199 338.22199 271368.77 271368.77 1036.6598 1036.6598 3000 57.060832 57.060832 -111.81619 -111.81619 326.70404 326.70404 337007.22 337007.22 656.07918 656.07918 Loop time of 44.2943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.304 hours/ns, 22.576 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.517 | 42.517 | 42.517 | 0.0 | 95.99 Neigh | 1.0749 | 1.0749 | 1.0749 | 0.0 | 2.43 Comm | 0.23879 | 0.23879 | 0.23879 | 0.0 | 0.54 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.42386 | 0.42386 | 0.42386 | 0.0 | 0.96 Other | | 0.03997 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8348 ave 8348 max 8348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 743970 ave 743970 max 743970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743970 Ave neighs/atom = 185.993 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 57.060832 57.060832 -111.81619 -111.81619 326.70404 326.70404 337007.22 337007.22 656.07918 656.07918 4000 77.126309 77.126309 -93.169137 -93.169137 329.44809 329.44809 407958.94 407958.94 467.64383 467.64383 Loop time of 34.8373 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.677 hours/ns, 28.705 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.551 | 33.551 | 33.551 | 0.0 | 96.31 Neigh | 0.77635 | 0.77635 | 0.77635 | 0.0 | 2.23 Comm | 0.19439 | 0.19439 | 0.19439 | 0.0 | 0.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27581 | 0.27581 | 0.27581 | 0.0 | 0.79 Other | | 0.03949 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7669 ave 7669 max 7669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616098 ave 616098 max 616098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616098 Ave neighs/atom = 154.024 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 77.126309 77.126309 -93.169137 -93.169137 329.44809 329.44809 407958.94 407958.94 467.64383 467.64383 5000 91.332658 91.332658 -77.325547 -77.325547 326.28073 326.28073 489555.65 489555.65 387.21964 387.21964 Loop time of 29.7142 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.254 hours/ns, 33.654 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.572 | 28.572 | 28.572 | 0.0 | 96.16 Neigh | 0.65579 | 0.65579 | 0.65579 | 0.0 | 2.21 Comm | 0.13156 | 0.13156 | 0.13156 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31561 | 0.31561 | 0.31561 | 0.0 | 1.06 Other | | 0.0389 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511866 ave 511866 max 511866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511866 Ave neighs/atom = 127.966 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.202780013357, Press = 378.233700414499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 91.332658 91.332658 -77.325547 -77.325547 326.28073 326.28073 489555.65 489555.65 387.21964 387.21964 6000 107.02634 107.02634 -65.166637 -65.166637 333.119 333.119 581835.27 581835.27 318.68667 318.68667 Loop time of 22.7594 on 1 procs for 1000 steps with 4000 atoms Performance: 3.796 ns/day, 6.322 hours/ns, 43.938 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.751 | 21.751 | 21.751 | 0.0 | 95.57 Neigh | 0.57318 | 0.57318 | 0.57318 | 0.0 | 2.52 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3091 | 0.3091 | 0.3091 | 0.0 | 1.36 Other | | 0.01986 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433068 ave 433068 max 433068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433068 Ave neighs/atom = 108.267 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.298013023393, Press = 342.82831461401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 107.02634 107.02634 -65.166637 -65.166637 333.119 333.119 581835.27 581835.27 318.68667 318.68667 7000 116.11531 116.11531 -56.202624 -56.202624 333.36072 333.36072 690300.33 690300.33 252.69794 252.69794 Loop time of 21.2789 on 1 procs for 1000 steps with 4000 atoms Performance: 4.060 ns/day, 5.911 hours/ns, 46.995 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.12 | 20.12 | 20.12 | 0.0 | 94.55 Neigh | 0.51038 | 0.51038 | 0.51038 | 0.0 | 2.40 Comm | 0.19254 | 0.19254 | 0.19254 | 0.0 | 0.90 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35744 | 0.35744 | 0.35744 | 0.0 | 1.68 Other | | 0.09831 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6012 ave 6012 max 6012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363738 ave 363738 max 363738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363738 Ave neighs/atom = 90.9345 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.815537156155, Press = 313.689106728112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 116.11531 116.11531 -56.202624 -56.202624 333.36072 333.36072 690300.33 690300.33 252.69794 252.69794 8000 123.49601 123.49601 -48.053823 -48.053823 331.87478 331.87478 818074.47 818074.47 205.14615 205.14615 Loop time of 17.1254 on 1 procs for 1000 steps with 4000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.393 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.159 | 16.159 | 16.159 | 0.0 | 94.36 Neigh | 0.5076 | 0.5076 | 0.5076 | 0.0 | 2.96 Comm | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28044 | 0.28044 | 0.28044 | 0.0 | 1.64 Other | | 0.05806 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308346 ave 308346 max 308346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308346 Ave neighs/atom = 77.0865 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.986771448282, Press = 289.20765886865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 123.49601 123.49601 -48.053823 -48.053823 331.87478 331.87478 818074.47 818074.47 205.14615 205.14615 9000 130.18632 130.18632 -39.527857 -39.527857 328.32359 328.32359 969133.39 969133.39 184.34036 184.34036 Loop time of 14.0666 on 1 procs for 1000 steps with 4000 atoms Performance: 6.142 ns/day, 3.907 hours/ns, 71.090 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.145 | 13.145 | 13.145 | 0.0 | 93.45 Neigh | 0.43686 | 0.43686 | 0.43686 | 0.0 | 3.11 Comm | 0.058607 | 0.058607 | 0.058607 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40802 | 0.40802 | 0.40802 | 0.0 | 2.90 Other | | 0.01771 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5271 ave 5271 max 5271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262678 ave 262678 max 262678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262678 Ave neighs/atom = 65.6695 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983391551069, Press = 267.86683079501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 130.18632 130.18632 -39.527857 -39.527857 328.32359 328.32359 969133.39 969133.39 184.34036 184.34036 10000 138.97558 138.97558 -33.502784 -33.502784 333.67108 333.67108 1145057.6 1145057.6 154.18479 154.18479 Loop time of 12.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 6.735 ns/day, 3.563 hours/ns, 77.953 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.923 | 11.923 | 11.923 | 0.0 | 92.95 Neigh | 0.40409 | 0.40409 | 0.40409 | 0.0 | 3.15 Comm | 0.036903 | 0.036903 | 0.036903 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44653 | 0.44653 | 0.44653 | 0.0 | 3.48 Other | | 0.01748 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221212 ave 221212 max 221212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221212 Ave neighs/atom = 55.303 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.958475563568, Press = 248.260364556806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 138.97558 138.97558 -33.502784 -33.502784 333.67108 333.67108 1145057.6 1145057.6 154.18479 154.18479 11000 141.27569 141.27569 -29.053744 -29.053744 329.51384 329.51384 1352442.7 1352442.7 127.65653 127.65653 Loop time of 11.1543 on 1 procs for 1000 steps with 4000 atoms Performance: 7.746 ns/day, 3.098 hours/ns, 89.652 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 92.94 Neigh | 0.43808 | 0.43808 | 0.43808 | 0.0 | 3.93 Comm | 0.053927 | 0.053927 | 0.053927 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25834 | 0.25834 | 0.25834 | 0.0 | 2.32 Other | | 0.03753 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187316 ave 187316 max 187316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187316 Ave neighs/atom = 46.829 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.045632861433, Press = 230.885929759318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 141.27569 141.27569 -29.053744 -29.053744 329.51384 329.51384 1352442.7 1352442.7 127.65653 127.65653 12000 146.31181 146.31181 -24.248595 -24.248595 329.96067 329.96067 1595454.9 1595454.9 109.09022 109.09022 Loop time of 10.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 8.588 ns/day, 2.795 hours/ns, 99.395 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1182 | 9.1182 | 9.1182 | 0.0 | 90.63 Neigh | 0.39656 | 0.39656 | 0.39656 | 0.0 | 3.94 Comm | 0.071865 | 0.071865 | 0.071865 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41759 | 0.41759 | 0.41759 | 0.0 | 4.15 Other | | 0.05669 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4181 ave 4181 max 4181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158092 ave 158092 max 158092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158092 Ave neighs/atom = 39.523 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.036504537077, Press = 215.27209212978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 146.31181 146.31181 -24.248595 -24.248595 329.96067 329.96067 1595454.9 1595454.9 109.09022 109.09022 13000 150.58439 150.58439 -20.804038 -20.804038 331.56254 331.56254 1881894.6 1881894.6 96.359494 96.359494 Loop time of 8.02064 on 1 procs for 1000 steps with 4000 atoms Performance: 10.772 ns/day, 2.228 hours/ns, 124.678 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2314 | 7.2314 | 7.2314 | 0.0 | 90.16 Neigh | 0.35716 | 0.35716 | 0.35716 | 0.0 | 4.45 Comm | 0.069315 | 0.069315 | 0.069315 | 0.0 | 0.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31622 | 0.31622 | 0.31622 | 0.0 | 3.94 Other | | 0.04655 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888 ave 3888 max 3888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134936 ave 134936 max 134936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134936 Ave neighs/atom = 33.734 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.040421078322, Press = 201.352875298861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 150.58439 150.58439 -20.804038 -20.804038 331.56254 331.56254 1881894.6 1881894.6 96.359494 96.359494 14000 156.71585 156.71585 -17.554164 -17.554164 337.13715 337.13715 2220558.8 2220558.8 80.413471 80.413471 Loop time of 7.35853 on 1 procs for 1000 steps with 4000 atoms Performance: 11.741 ns/day, 2.044 hours/ns, 135.897 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7002 | 6.7002 | 6.7002 | 0.0 | 91.05 Neigh | 0.2626 | 0.2626 | 0.2626 | 0.0 | 3.57 Comm | 0.027179 | 0.027179 | 0.027179 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27526 | 0.27526 | 0.27526 | 0.0 | 3.74 Other | | 0.09324 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113784 ave 113784 max 113784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113784 Ave neighs/atom = 28.446 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.938040907668, Press = 188.849243623067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 156.71585 156.71585 -17.554164 -17.554164 337.13715 337.13715 2220558.8 2220558.8 80.413471 80.413471 15000 156.89688 156.89688 -14.607431 -14.607431 331.78671 331.78671 2620873.7 2620873.7 70.363963 70.363963 Loop time of 6.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 13.768 ns/day, 1.743 hours/ns, 159.357 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4802 | 5.4802 | 5.4802 | 0.0 | 87.33 Neigh | 0.34766 | 0.34766 | 0.34766 | 0.0 | 5.54 Comm | 0.096196 | 0.096196 | 0.096196 | 0.0 | 1.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33527 | 0.33527 | 0.33527 | 0.0 | 5.34 Other | | 0.0158 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96116 ave 96116 max 96116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96116 Ave neighs/atom = 24.029 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.19953437354, Press = 177.576618995791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 156.89688 156.89688 -14.607431 -14.607431 331.78671 331.78671 2620873.7 2620873.7 70.363963 70.363963 16000 158.50826 158.50826 -12.735245 -12.735245 331.28218 331.28218 3088417.6 3088417.6 57.664039 57.664039 Loop time of 5.82159 on 1 procs for 1000 steps with 4000 atoms Performance: 14.841 ns/day, 1.617 hours/ns, 171.774 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1354 | 5.1354 | 5.1354 | 0.0 | 88.21 Neigh | 0.3105 | 0.3105 | 0.3105 | 0.0 | 5.33 Comm | 0.06471 | 0.06471 | 0.06471 | 0.0 | 1.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27517 | 0.27517 | 0.27517 | 0.0 | 4.73 Other | | 0.03581 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81572 ave 81572 max 81572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81572 Ave neighs/atom = 20.393 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.103038383364, Press = 167.247140411313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 158.50826 158.50826 -12.735245 -12.735245 331.28218 331.28218 3088417.6 3088417.6 57.664039 57.664039 17000 159.93642 159.93642 -10.881649 -10.881649 330.45913 330.45913 3635271.5 3635271.5 48.952091 48.952091 Loop time of 4.70834 on 1 procs for 1000 steps with 4000 atoms Performance: 18.350 ns/day, 1.308 hours/ns, 212.389 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1274 | 4.1274 | 4.1274 | 0.0 | 87.66 Neigh | 0.20209 | 0.20209 | 0.20209 | 0.0 | 4.29 Comm | 0.043251 | 0.043251 | 0.043251 | 0.0 | 0.92 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30016 | 0.30016 | 0.30016 | 0.0 | 6.38 Other | | 0.03535 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2936 ave 2936 max 2936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69672 ave 69672 max 69672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69672 Ave neighs/atom = 17.418 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.972815404825, Press = 157.815509313823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 159.93642 159.93642 -10.881649 -10.881649 330.45913 330.45913 3635271.5 3635271.5 48.952091 48.952091 18000 163.47196 163.47196 -9.1904891 -9.1904891 334.02721 334.02721 4284049.1 4284049.1 42.565683 42.565683 Loop time of 4.6036 on 1 procs for 1000 steps with 4000 atoms Performance: 18.768 ns/day, 1.279 hours/ns, 217.221 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9267 | 3.9267 | 3.9267 | 0.0 | 85.30 Neigh | 0.16355 | 0.16355 | 0.16355 | 0.0 | 3.55 Comm | 0.022646 | 0.022646 | 0.022646 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39529 | 0.39529 | 0.39529 | 0.0 | 8.59 Other | | 0.09542 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2769 ave 2769 max 2769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58872 ave 58872 max 58872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58872 Ave neighs/atom = 14.718 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.995673557292, Press = 149.27231420017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 163.47196 163.47196 -9.1904891 -9.1904891 334.02721 334.02721 4284049.1 4284049.1 42.565683 42.565683 19000 169.49687 169.49687 -7.797507 -7.797507 342.98799 342.98799 5046525.3 5046525.3 37.567986 37.567986 Loop time of 3.84838 on 1 procs for 1000 steps with 4000 atoms Performance: 22.451 ns/day, 1.069 hours/ns, 259.850 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0623 | 3.0623 | 3.0623 | 0.0 | 79.57 Neigh | 0.21147 | 0.21147 | 0.21147 | 0.0 | 5.50 Comm | 0.041405 | 0.041405 | 0.041405 | 0.0 | 1.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46797 | 0.46797 | 0.46797 | 0.0 | 12.16 Other | | 0.06516 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50038 ave 50038 max 50038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50038 Ave neighs/atom = 12.5095 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97293383745, Press = 141.453081050294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 169.49687 169.49687 -7.797507 -7.797507 342.98799 342.98799 5046525.3 5046525.3 37.567986 37.567986 20000 168.82426 168.82426 -6.7121287 -6.7121287 339.58705 339.58705 5943128.7 5943128.7 30.727423 30.727423 Loop time of 3.71742 on 1 procs for 1000 steps with 4000 atoms Performance: 23.242 ns/day, 1.033 hours/ns, 269.004 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0653 | 3.0653 | 3.0653 | 0.0 | 82.46 Neigh | 0.27989 | 0.27989 | 0.27989 | 0.0 | 7.53 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 1.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31738 | 0.31738 | 0.31738 | 0.0 | 8.54 Other | | 0.01481 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2412 ave 2412 max 2412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42462 ave 42462 max 42462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42462 Ave neighs/atom = 10.6155 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.005420286454, Press = 134.282771496477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 168.82426 168.82426 -6.7121287 -6.7121287 339.58705 339.58705 5943128.7 5943128.7 30.727423 30.727423 21000 160.12409 160.12409 -5.797216 -5.797216 320.98602 320.98602 6992349 6992349 25.123182 25.123182 Loop time of 3.23862 on 1 procs for 1000 steps with 4000 atoms Performance: 26.678 ns/day, 0.900 hours/ns, 308.773 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5955 | 2.5955 | 2.5955 | 0.0 | 80.14 Neigh | 0.13291 | 0.13291 | 0.13291 | 0.0 | 4.10 Comm | 0.059249 | 0.059249 | 0.059249 | 0.0 | 1.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43625 | 0.43625 | 0.43625 | 0.0 | 13.47 Other | | 0.01468 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260 ave 2260 max 2260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36158 ave 36158 max 36158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36158 Ave neighs/atom = 9.0395 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.931780729478, Press = 127.684204120823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 160.12409 160.12409 -5.797216 -5.797216 320.98602 320.98602 6992349 6992349 25.123182 25.123182 22000 165.90284 165.90284 -4.892879 -4.892879 330.4159 330.4159 8219654.7 8219654.7 22.137016 22.137016 Loop time of 2.762 on 1 procs for 1000 steps with 4000 atoms Performance: 31.282 ns/day, 0.767 hours/ns, 362.056 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0615 | 2.0615 | 2.0615 | 0.0 | 74.64 Neigh | 0.18442 | 0.18442 | 0.18442 | 0.0 | 6.68 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 4.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35338 | 0.35338 | 0.35338 | 0.0 | 12.79 Other | | 0.04448 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2104 ave 2104 max 2104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30528 ave 30528 max 30528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30528 Ave neighs/atom = 7.632 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.815518128565, Press = 121.61018921473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 165.90284 165.90284 -4.892879 -4.892879 330.4159 330.4159 8219654.7 8219654.7 22.137016 22.137016 23000 168.21379 168.21379 -4.519216 -4.519216 334.16371 334.16371 9674117.9 9674117.9 18.770702 18.770702 Loop time of 2.83739 on 1 procs for 1000 steps with 4000 atoms Performance: 30.451 ns/day, 0.788 hours/ns, 352.436 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2039 | 2.2039 | 2.2039 | 0.0 | 77.67 Neigh | 0.10398 | 0.10398 | 0.10398 | 0.0 | 3.66 Comm | 0.036842 | 0.036842 | 0.036842 | 0.0 | 1.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40415 | 0.40415 | 0.40415 | 0.0 | 14.24 Other | | 0.08853 | | | 3.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1975 ave 1975 max 1975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26176 ave 26176 max 26176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26176 Ave neighs/atom = 6.544 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810826348771, Press = 116.026200858828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 168.21379 168.21379 -4.519216 -4.519216 334.16371 334.16371 9674117.9 9674117.9 18.770702 18.770702 24000 168.39853 168.39853 -3.4679187 -3.4679187 332.48731 332.48731 11376723 11376723 16.120118 16.120118 Loop time of 2.40415 on 1 procs for 1000 steps with 4000 atoms Performance: 35.938 ns/day, 0.668 hours/ns, 415.948 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8092 | 1.8092 | 1.8092 | 0.0 | 75.25 Neigh | 0.10195 | 0.10195 | 0.10195 | 0.0 | 4.24 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46262 | 0.46262 | 0.46262 | 0.0 | 19.24 Other | | 0.01373 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1865 ave 1865 max 1865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22280 ave 22280 max 22280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22280 Ave neighs/atom = 5.57 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838703488661, Press = 110.862634879285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.35 | 10.35 | 10.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 168.39853 168.39853 -3.4679187 -3.4679187 332.48731 332.48731 11376723 11376723 16.120118 16.120118 25000 167.53485 167.53485 -2.9253481 -2.9253481 329.76682 329.76682 13375815 13375815 13.553599 13.553599 Loop time of 2.28037 on 1 procs for 1000 steps with 4000 atoms Performance: 37.889 ns/day, 0.633 hours/ns, 438.526 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 74.39 Neigh | 0.16071 | 0.16071 | 0.16071 | 0.0 | 7.05 Comm | 0.016143 | 0.016143 | 0.016143 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35346 | 0.35346 | 0.35346 | 0.0 | 15.50 Other | | 0.05376 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1754 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18992 ave 18992 max 18992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18992 Ave neighs/atom = 4.748 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.869063757658, Press = 106.085025454205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 167.53485 167.53485 -2.9253481 -2.9253481 329.76682 329.76682 13375815 13375815 13.553599 13.553599 26000 168.29469 168.29469 -2.7091441 -2.7091441 330.8185 330.8185 15715311 15715311 11.44198 11.44198 Loop time of 1.86182 on 1 procs for 1000 steps with 4000 atoms Performance: 46.406 ns/day, 0.517 hours/ns, 537.110 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1554 | 1.1554 | 1.1554 | 0.0 | 62.06 Neigh | 0.14735 | 0.14735 | 0.14735 | 0.0 | 7.91 Comm | 0.075305 | 0.075305 | 0.075305 | 0.0 | 4.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43056 | 0.43056 | 0.43056 | 0.0 | 23.13 Other | | 0.05314 | | | 2.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1642 ave 1642 max 1642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16326 ave 16326 max 16326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16326 Ave neighs/atom = 4.0815 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865683598056, Press = 101.65376384594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 168.29469 168.29469 -2.7091441 -2.7091441 330.8185 330.8185 15715311 15715311 11.44198 11.44198 27000 169.78534 169.78534 -2.2445049 -2.2445049 332.8034 332.8034 18462271 18462271 9.923704 9.923704 Loop time of 1.7939 on 1 procs for 1000 steps with 4000 atoms Performance: 48.163 ns/day, 0.498 hours/ns, 557.445 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 75.88 Neigh | 0.11597 | 0.11597 | 0.11597 | 0.0 | 6.46 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26945 | 0.26945 | 0.26945 | 0.0 | 15.02 Other | | 0.03276 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1544 ave 1544 max 1544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13852 ave 13852 max 13852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13852 Ave neighs/atom = 3.463 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873475687279, Press = 97.5403753941581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 169.78534 169.78534 -2.2445049 -2.2445049 332.8034 332.8034 18462271 18462271 9.923704 9.923704 28000 173.26807 173.26807 -1.8571385 -1.8571385 338.7916 338.7916 21687828 21687828 8.6191154 8.6191154 Loop time of 1.81888 on 1 procs for 1000 steps with 4000 atoms Performance: 47.502 ns/day, 0.505 hours/ns, 549.790 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 68.75 Neigh | 0.11021 | 0.11021 | 0.11021 | 0.0 | 6.06 Comm | 0.053925 | 0.053925 | 0.053925 | 0.0 | 2.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39122 | 0.39122 | 0.39122 | 0.0 | 21.51 Other | | 0.01302 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1443 ave 1443 max 1443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11840 ave 11840 max 11840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11840 Ave neighs/atom = 2.96 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884588882988, Press = 93.7149344029922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.45 | 10.45 | 10.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 173.26807 173.26807 -1.8571385 -1.8571385 338.7916 338.7916 21687828 21687828 8.6191154 8.6191154 29000 167.54136 167.54136 -1.5292331 -1.5292331 327.07852 327.07852 25466256 25466256 7.1043746 7.1043746 Loop time of 1.85943 on 1 procs for 1000 steps with 4000 atoms Performance: 46.466 ns/day, 0.517 hours/ns, 537.799 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2361 | 1.2361 | 1.2361 | 0.0 | 66.48 Neigh | 0.12697 | 0.12697 | 0.12697 | 0.0 | 6.83 Comm | 0.013245 | 0.013245 | 0.013245 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47031 | 0.47031 | 0.47031 | 0.0 | 25.29 Other | | 0.01283 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9910 ave 9910 max 9910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9910 Ave neighs/atom = 2.4775 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879113057006, Press = 90.1501236412536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 167.54136 167.54136 -1.5292331 -1.5292331 327.07852 327.07852 25466256 25466256 7.1043746 7.1043746 30000 169.68101 169.68101 -1.3804986 -1.3804986 330.93009 330.93009 29873280 29873280 6.1078532 6.1078532 Loop time of 1.58759 on 1 procs for 1000 steps with 4000 atoms Performance: 54.422 ns/day, 0.441 hours/ns, 629.884 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 67.76 Neigh | 0.090877 | 0.090877 | 0.090877 | 0.0 | 5.72 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 0.82 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39496 | 0.39496 | 0.39496 | 0.0 | 24.88 Other | | 0.01294 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8464 Ave neighs/atom = 2.116 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.811524798515, Press = 86.8221491397427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 169.68101 169.68101 -1.3804986 -1.3804986 330.93009 330.93009 29873280 29873280 6.1078532 6.1078532 31000 171.52414 171.52414 -1.0939736 -1.0939736 333.94145 333.94145 35055691 35055691 5.2365885 5.2365885 Loop time of 1.54414 on 1 procs for 1000 steps with 4000 atoms Performance: 55.954 ns/day, 0.429 hours/ns, 647.610 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 67.23 Neigh | 0.11662 | 0.11662 | 0.11662 | 0.0 | 7.55 Comm | 0.01458 | 0.01458 | 0.01458 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32215 | 0.32215 | 0.32215 | 0.0 | 20.86 Other | | 0.05264 | | | 3.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 1.8375 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835060596839, Press = 83.7131117189318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.52414 171.52414 -1.0939736 -1.0939736 333.94145 333.94145 35055691 35055691 5.2365885 5.2365885 32000 170.80844 170.80844 -0.86700585 -0.86700585 332.1178 332.1178 41115415 41115415 4.4838195 4.4838195 Loop time of 1.81424 on 1 procs for 1000 steps with 4000 atoms Performance: 47.623 ns/day, 0.504 hours/ns, 551.194 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1995 | 1.1995 | 1.1995 | 0.0 | 66.12 Neigh | 0.1436 | 0.1436 | 0.1436 | 0.0 | 7.92 Comm | 0.012526 | 0.012526 | 0.012526 | 0.0 | 0.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42573 | 0.42573 | 0.42573 | 0.0 | 23.47 Other | | 0.03284 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1138 ave 1138 max 1138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6222 ave 6222 max 6222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6222 Ave neighs/atom = 1.5555 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.80974855598, Press = 80.8020713720864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.67 | 10.67 | 10.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 170.80844 170.80844 -0.86700585 -0.86700585 332.1178 332.1178 41115415 41115415 4.4838195 4.4838195 33000 174.02446 174.02446 -0.85364841 -0.85364841 338.31356 338.31356 48218590 48218590 3.854014 3.854014 Loop time of 1.51607 on 1 procs for 1000 steps with 4000 atoms Performance: 56.989 ns/day, 0.421 hours/ns, 659.599 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94441 | 0.94441 | 0.94441 | 0.0 | 62.29 Neigh | 0.11323 | 0.11323 | 0.11323 | 0.0 | 7.47 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 2.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39411 | 0.39411 | 0.39411 | 0.0 | 26.00 Other | | 0.03234 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1092 ave 1092 max 1092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5300 ave 5300 max 5300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5300 Ave neighs/atom = 1.325 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816392217814, Press = 78.0734045769312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 174.02446 174.02446 -0.85364841 -0.85364841 338.31356 338.31356 48218590 48218590 3.854014 3.854014 34000 165.94206 165.94206 -0.74382053 -0.74382053 322.46515 322.46515 56509637 56509637 3.1297136 3.1297136 Loop time of 1.29624 on 1 procs for 1000 steps with 4000 atoms Performance: 66.654 ns/day, 0.360 hours/ns, 771.463 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65716 | 0.65716 | 0.65716 | 0.0 | 50.70 Neigh | 0.13455 | 0.13455 | 0.13455 | 0.0 | 10.38 Comm | 0.031518 | 0.031518 | 0.031518 | 0.0 | 2.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.44106 | 0.44106 | 0.44106 | 0.0 | 34.03 Other | | 0.03191 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4498 Ave neighs/atom = 1.1245 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.784644091295, Press = 75.5108825172706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 165.94206 165.94206 -0.74382053 -0.74382053 322.46515 322.46515 56509637 56509637 3.1297136 3.1297136 35000 171.23353 171.23353 -0.72942049 -0.72942049 332.67399 332.67399 66187470 66187470 2.7664511 2.7664511 Loop time of 1.40289 on 1 procs for 1000 steps with 4000 atoms Performance: 61.587 ns/day, 0.390 hours/ns, 712.814 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88664 | 0.88664 | 0.88664 | 0.0 | 63.20 Neigh | 0.17827 | 0.17827 | 0.17827 | 0.0 | 12.71 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 0.83 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29403 | 0.29403 | 0.29403 | 0.0 | 20.96 Other | | 0.03227 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 993 ave 993 max 993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3778 Ave neighs/atom = 0.9445 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.764414758061, Press = 73.1015349406729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 171.23353 171.23353 -0.72942049 -0.72942049 332.67399 332.67399 66187470 66187470 2.7664511 2.7664511 36000 171.68423 171.68423 -0.38613144 -0.38613144 332.88179 332.88179 77582738 77582738 2.3849092 2.3849092 Loop time of 1.31305 on 1 procs for 1000 steps with 4000 atoms Performance: 65.801 ns/day, 0.365 hours/ns, 761.583 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71542 | 0.71542 | 0.71542 | 0.0 | 54.48 Neigh | 0.14048 | 0.14048 | 0.14048 | 0.0 | 10.70 Comm | 0.031359 | 0.031359 | 0.031359 | 0.0 | 2.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39384 | 0.39384 | 0.39384 | 0.0 | 29.99 Other | | 0.03192 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 933 ave 933 max 933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3308 Ave neighs/atom = 0.827 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.804147201316, Press = 70.8337220082446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 171.68423 171.68423 -0.38613144 -0.38613144 332.88179 332.88179 77582738 77582738 2.3849092 2.3849092 37000 173.1608 173.1608 -0.35264774 -0.35264774 335.67353 335.67353 90873634 90873634 2.0419215 2.0419215 Loop time of 1.19777 on 1 procs for 1000 steps with 4000 atoms Performance: 72.134 ns/day, 0.333 hours/ns, 834.888 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75015 | 0.75015 | 0.75015 | 0.0 | 62.63 Neigh | 0.17681 | 0.17681 | 0.17681 | 0.0 | 14.76 Comm | 0.030576 | 0.030576 | 0.030576 | 0.0 | 2.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22882 | 0.22882 | 0.22882 | 0.0 | 19.10 Other | | 0.01138 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2806 ave 2806 max 2806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2806 Ave neighs/atom = 0.7015 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.817354897745, Press = 68.6952503674578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 173.1608 173.1608 -0.35264774 -0.35264774 335.67353 335.67353 90873634 90873634 2.0419215 2.0419215 38000 171.16845 171.16845 -0.42412584 -0.42412584 331.95746 331.95746 1.0642448e+08 1.0642448e+08 1.7197929 1.7197929 Loop time of 1.30605 on 1 procs for 1000 steps with 4000 atoms Performance: 66.154 ns/day, 0.363 hours/ns, 765.666 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56578 | 0.56578 | 0.56578 | 0.0 | 43.32 Neigh | 0.21342 | 0.21342 | 0.21342 | 0.0 | 16.34 Comm | 0.051057 | 0.051057 | 0.051057 | 0.0 | 3.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4641 | 0.4641 | 0.4641 | 0.0 | 35.53 Other | | 0.01166 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2366 Ave neighs/atom = 0.5915 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.825636166751, Press = 66.6763228020073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.44 | 11.44 | 11.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 171.16845 171.16845 -0.42412584 -0.42412584 331.95746 331.95746 1.0642448e+08 1.0642448e+08 1.7197929 1.7197929 39000 170.63613 170.63613 -0.20320999 -0.20320999 330.50028 330.50028 1.2462702e+08 1.2462702e+08 1.473295 1.473295 Loop time of 1.18732 on 1 procs for 1000 steps with 4000 atoms Performance: 72.769 ns/day, 0.330 hours/ns, 842.230 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53351 | 0.53351 | 0.53351 | 0.0 | 44.93 Neigh | 0.082793 | 0.082793 | 0.082793 | 0.0 | 6.97 Comm | 0.030227 | 0.030227 | 0.030227 | 0.0 | 2.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52967 | 0.52967 | 0.52967 | 0.0 | 44.61 Other | | 0.01109 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 813 ave 813 max 813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1990 ave 1990 max 1990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1990 Ave neighs/atom = 0.4975 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.843690101417, Press = 64.7679351293165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 170.63613 170.63613 -0.20320999 -0.20320999 330.50028 330.50028 1.2462702e+08 1.2462702e+08 1.473295 1.473295 40000 173.82409 173.82409 -0.31176724 -0.31176724 336.87763 336.87763 1.4585382e+08 1.4585382e+08 1.2715905 1.2715905 Loop time of 1.15072 on 1 procs for 1000 steps with 4000 atoms Performance: 75.084 ns/day, 0.320 hours/ns, 869.025 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59893 | 0.59893 | 0.59893 | 0.0 | 52.05 Neigh | 0.1386 | 0.1386 | 0.1386 | 0.0 | 12.04 Comm | 0.030351 | 0.030351 | 0.030351 | 0.0 | 2.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 30.58 Other | | 0.03096 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1700 ave 1700 max 1700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1700 Ave neighs/atom = 0.425 Neighbor list builds = 49 Dangerous builds = 0 if "${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 145853816.1026 A^3 has become larger than 144579877.647162 A^3. Aborting calculation. Total wall time: 0:07:17