# 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 ${latticeconst_converted} lattice fcc 5.24850905686617 Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00150394 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_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 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 63.989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.775 hours/ns, 15.628 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.035 | 62.035 | 62.035 | 0.0 | 96.95 Neigh | 1.3715 | 1.3715 | 1.3715 | 0.0 | 2.14 Comm | 0.11981 | 0.11981 | 0.11981 | 0.0 | 0.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.39966 | 0.39966 | 0.39966 | 0.0 | 0.62 Other | | 0.06293 | | | 0.10 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21.322487 -21.322487 -182.63031 -182.63031 312.06092 312.06092 203542.11 203542.11 2218.5792 2218.5792 2000 35.7782 35.7782 -139.05258 -139.05258 338.22199 338.22199 271368.77 271368.77 1036.6598 1036.6598 Loop time of 45.1402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.539 hours/ns, 22.153 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.556 | 43.556 | 43.556 | 0.0 | 96.49 Neigh | 1.0912 | 1.0912 | 1.0912 | 0.0 | 2.42 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34464 | 0.34464 | 0.34464 | 0.0 | 0.76 Other | | 0.0288 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923592 ave 923592 max 923592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923592 Ave neighs/atom = 230.898 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 35.7782 35.7782 -139.05258 -139.05258 338.22199 338.22199 271368.77 271368.77 1036.6598 1036.6598 3000 57.060832 57.060832 -111.81619 -111.81619 326.70404 326.70404 337007.22 337007.22 656.07918 656.07918 Loop time of 36.7627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.212 hours/ns, 27.201 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.342 | 35.342 | 35.342 | 0.0 | 96.14 Neigh | 0.93193 | 0.93193 | 0.93193 | 0.0 | 2.53 Comm | 0.11795 | 0.11795 | 0.11795 | 0.0 | 0.32 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.31714 | 0.31714 | 0.31714 | 0.0 | 0.86 Other | | 0.05374 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8348 ave 8348 max 8348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 743970 ave 743970 max 743970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743970 Ave neighs/atom = 185.993 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 57.060832 57.060832 -111.81619 -111.81619 326.70404 326.70404 337007.22 337007.22 656.07918 656.07918 4000 77.126309 77.126309 -93.169137 -93.169137 329.44809 329.44809 407958.94 407958.94 467.64383 467.64383 Loop time of 31.1372 on 1 procs for 1000 steps with 4000 atoms Performance: 2.775 ns/day, 8.649 hours/ns, 32.116 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.011 | 30.011 | 30.011 | 0.0 | 96.38 Neigh | 0.68568 | 0.68568 | 0.68568 | 0.0 | 2.20 Comm | 0.094669 | 0.094669 | 0.094669 | 0.0 | 0.30 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.31751 | 0.31751 | 0.31751 | 0.0 | 1.02 Other | | 0.02843 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7669 ave 7669 max 7669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616098 ave 616098 max 616098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616098 Ave neighs/atom = 154.024 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 77.126309 77.126309 -93.169137 -93.169137 329.44809 329.44809 407958.94 407958.94 467.64383 467.64383 5000 91.332658 91.332658 -77.325547 -77.325547 326.28073 326.28073 489555.65 489555.65 387.21964 387.21964 Loop time of 24.0708 on 1 procs for 1000 steps with 4000 atoms Performance: 3.589 ns/day, 6.686 hours/ns, 41.544 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.846 | 22.846 | 22.846 | 0.0 | 94.91 Neigh | 0.71266 | 0.71266 | 0.71266 | 0.0 | 2.96 Comm | 0.15236 | 0.15236 | 0.15236 | 0.0 | 0.63 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31501 | 0.31501 | 0.31501 | 0.0 | 1.31 Other | | 0.04449 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511866 ave 511866 max 511866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511866 Ave neighs/atom = 127.966 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.202780013357, Press = 378.233700414499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 91.332658 91.332658 -77.325547 -77.325547 326.28073 326.28073 489555.65 489555.65 387.21964 387.21964 6000 107.02634 107.02634 -65.166637 -65.166637 333.119 333.119 581835.27 581835.27 318.68667 318.68667 Loop time of 22.4085 on 1 procs for 1000 steps with 4000 atoms Performance: 3.856 ns/day, 6.225 hours/ns, 44.626 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.369 | 21.369 | 21.369 | 0.0 | 95.36 Neigh | 0.5892 | 0.5892 | 0.5892 | 0.0 | 2.63 Comm | 0.071805 | 0.071805 | 0.071805 | 0.0 | 0.32 Output | 0.009069 | 0.009069 | 0.009069 | 0.0 | 0.04 Modify | 0.32337 | 0.32337 | 0.32337 | 0.0 | 1.44 Other | | 0.04599 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433068 ave 433068 max 433068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433068 Ave neighs/atom = 108.267 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.298013023393, Press = 342.82831461401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 107.02634 107.02634 -65.166637 -65.166637 333.119 333.119 581835.27 581835.27 318.68667 318.68667 7000 116.11531 116.11531 -56.202624 -56.202624 333.36072 333.36072 690300.33 690300.33 252.69794 252.69794 Loop time of 15.5433 on 1 procs for 1000 steps with 4000 atoms Performance: 5.559 ns/day, 4.318 hours/ns, 64.337 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.773 | 14.773 | 14.773 | 0.0 | 95.04 Neigh | 0.37091 | 0.37091 | 0.37091 | 0.0 | 2.39 Comm | 0.066222 | 0.066222 | 0.066222 | 0.0 | 0.43 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30741 | 0.30741 | 0.30741 | 0.0 | 1.98 Other | | 0.02562 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6012 ave 6012 max 6012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363738 ave 363738 max 363738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363738 Ave neighs/atom = 90.9345 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.815537156155, Press = 313.689106728112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 116.11531 116.11531 -56.202624 -56.202624 333.36072 333.36072 690300.33 690300.33 252.69794 252.69794 8000 123.49601 123.49601 -48.053823 -48.053823 331.87478 331.87478 818074.47 818074.47 205.14615 205.14615 Loop time of 15.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 5.416 ns/day, 4.431 hours/ns, 62.690 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.926 | 14.926 | 14.926 | 0.0 | 93.57 Neigh | 0.49186 | 0.49186 | 0.49186 | 0.0 | 3.08 Comm | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.93 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.35814 | 0.35814 | 0.35814 | 0.0 | 2.25 Other | | 0.02644 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308346 ave 308346 max 308346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308346 Ave neighs/atom = 77.0865 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.986771448282, Press = 289.20765886865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 123.49601 123.49601 -48.053823 -48.053823 331.87478 331.87478 818074.47 818074.47 205.14615 205.14615 9000 130.18632 130.18632 -39.527857 -39.527857 328.32359 328.32359 969133.39 969133.39 184.34036 184.34036 Loop time of 15.725 on 1 procs for 1000 steps with 4000 atoms Performance: 5.494 ns/day, 4.368 hours/ns, 63.593 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.646 | 14.646 | 14.646 | 0.0 | 93.14 Neigh | 0.49123 | 0.49123 | 0.49123 | 0.0 | 3.12 Comm | 0.07247 | 0.07247 | 0.07247 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.4837 | 0.4837 | 0.4837 | 0.0 | 3.08 Other | | 0.03158 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5271 ave 5271 max 5271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262678 ave 262678 max 262678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262678 Ave neighs/atom = 65.6695 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983391551069, Press = 267.86683079501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 130.18632 130.18632 -39.527857 -39.527857 328.32359 328.32359 969133.39 969133.39 184.34036 184.34036 10000 138.97558 138.97558 -33.502784 -33.502784 333.67108 333.67108 1145057.6 1145057.6 154.18479 154.18479 Loop time of 11.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 7.399 ns/day, 3.244 hours/ns, 85.633 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 92.93 Neigh | 0.36707 | 0.36707 | 0.36707 | 0.0 | 3.14 Comm | 0.081735 | 0.081735 | 0.081735 | 0.0 | 0.70 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.33863 | 0.33863 | 0.33863 | 0.0 | 2.90 Other | | 0.03801 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221212 ave 221212 max 221212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221212 Ave neighs/atom = 55.303 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.958475563568, Press = 248.260364556806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 138.97558 138.97558 -33.502784 -33.502784 333.67108 333.67108 1145057.6 1145057.6 154.18479 154.18479 11000 141.27569 141.27569 -29.053744 -29.053744 329.51384 329.51384 1352442.7 1352442.7 127.65653 127.65653 Loop time of 10.2658 on 1 procs for 1000 steps with 4000 atoms Performance: 8.416 ns/day, 2.852 hours/ns, 97.411 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3588 | 9.3588 | 9.3588 | 0.0 | 91.17 Neigh | 0.44603 | 0.44603 | 0.44603 | 0.0 | 4.34 Comm | 0.090227 | 0.090227 | 0.090227 | 0.0 | 0.88 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3474 | 0.3474 | 0.3474 | 0.0 | 3.38 Other | | 0.02327 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187316 ave 187316 max 187316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187316 Ave neighs/atom = 46.829 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.045632861433, Press = 230.885929759318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 141.27569 141.27569 -29.053744 -29.053744 329.51384 329.51384 1352442.7 1352442.7 127.65653 127.65653 12000 146.31181 146.31181 -24.248595 -24.248595 329.96067 329.96067 1595454.9 1595454.9 109.09022 109.09022 Loop time of 11.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 7.573 ns/day, 3.169 hours/ns, 87.651 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 90.90 Neigh | 0.49142 | 0.49142 | 0.49142 | 0.0 | 4.31 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 1.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38859 | 0.38859 | 0.38859 | 0.0 | 3.41 Other | | 0.03796 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4181 ave 4181 max 4181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158092 ave 158092 max 158092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158092 Ave neighs/atom = 39.523 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.036504537077, Press = 215.27209212978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 146.31181 146.31181 -24.248595 -24.248595 329.96067 329.96067 1595454.9 1595454.9 109.09022 109.09022 13000 150.58439 150.58439 -20.804038 -20.804038 331.56254 331.56254 1881894.6 1881894.6 96.359494 96.359494 Loop time of 6.46967 on 1 procs for 1000 steps with 4000 atoms Performance: 13.355 ns/day, 1.797 hours/ns, 154.567 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8191 | 5.8191 | 5.8191 | 0.0 | 89.94 Neigh | 0.27333 | 0.27333 | 0.27333 | 0.0 | 4.22 Comm | 0.042443 | 0.042443 | 0.042443 | 0.0 | 0.66 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.30988 | 0.30988 | 0.30988 | 0.0 | 4.79 Other | | 0.02491 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888 ave 3888 max 3888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134936 ave 134936 max 134936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134936 Ave neighs/atom = 33.734 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.040421078322, Press = 201.352875298861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 150.58439 150.58439 -20.804038 -20.804038 331.56254 331.56254 1881894.6 1881894.6 96.359494 96.359494 14000 156.71585 156.71585 -17.554164 -17.554164 337.13715 337.13715 2220558.8 2220558.8 80.413471 80.413471 Loop time of 5.66171 on 1 procs for 1000 steps with 4000 atoms Performance: 15.260 ns/day, 1.573 hours/ns, 176.625 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0763 | 5.0763 | 5.0763 | 0.0 | 89.66 Neigh | 0.26103 | 0.26103 | 0.26103 | 0.0 | 4.61 Comm | 0.039187 | 0.039187 | 0.039187 | 0.0 | 0.69 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26361 | 0.26361 | 0.26361 | 0.0 | 4.66 Other | | 0.02154 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113784 ave 113784 max 113784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113784 Ave neighs/atom = 28.446 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.938040907668, Press = 188.849243623067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 156.71585 156.71585 -17.554164 -17.554164 337.13715 337.13715 2220558.8 2220558.8 80.413471 80.413471 15000 156.89688 156.89688 -14.607431 -14.607431 331.78671 331.78671 2620873.7 2620873.7 70.363963 70.363963 Loop time of 8.59651 on 1 procs for 1000 steps with 4000 atoms Performance: 10.051 ns/day, 2.388 hours/ns, 116.326 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4847 | 7.4847 | 7.4847 | 0.0 | 87.07 Neigh | 0.41505 | 0.41505 | 0.41505 | 0.0 | 4.83 Comm | 0.03665 | 0.03665 | 0.03665 | 0.0 | 0.43 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.63447 | 0.63447 | 0.63447 | 0.0 | 7.38 Other | | 0.02559 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96116 ave 96116 max 96116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96116 Ave neighs/atom = 24.029 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.19953437354, Press = 177.576618995791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 156.89688 156.89688 -14.607431 -14.607431 331.78671 331.78671 2620873.7 2620873.7 70.363963 70.363963 16000 158.50826 158.50826 -12.735245 -12.735245 331.28218 331.28218 3088417.6 3088417.6 57.664039 57.664039 Loop time of 8.86764 on 1 procs for 1000 steps with 4000 atoms Performance: 9.743 ns/day, 2.463 hours/ns, 112.770 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6119 | 7.6119 | 7.6119 | 0.0 | 85.84 Neigh | 0.46557 | 0.46557 | 0.46557 | 0.0 | 5.25 Comm | 0.071159 | 0.071159 | 0.071159 | 0.0 | 0.80 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.65444 | 0.65444 | 0.65444 | 0.0 | 7.38 Other | | 0.06453 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81572 ave 81572 max 81572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81572 Ave neighs/atom = 20.393 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.103038383364, Press = 167.247140411313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 158.50826 158.50826 -12.735245 -12.735245 331.28218 331.28218 3088417.6 3088417.6 57.664039 57.664039 17000 159.93642 159.93642 -10.881649 -10.881649 330.45913 330.45913 3635271.5 3635271.5 48.952091 48.952091 Loop time of 5.78917 on 1 procs for 1000 steps with 4000 atoms Performance: 14.924 ns/day, 1.608 hours/ns, 172.736 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7333 | 4.7333 | 4.7333 | 0.0 | 81.76 Neigh | 0.31754 | 0.31754 | 0.31754 | 0.0 | 5.48 Comm | 0.062272 | 0.062272 | 0.062272 | 0.0 | 1.08 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.62352 | 0.62352 | 0.62352 | 0.0 | 10.77 Other | | 0.05245 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2936 ave 2936 max 2936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69672 ave 69672 max 69672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69672 Ave neighs/atom = 17.418 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.972815404825, Press = 157.815509313823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 159.93642 159.93642 -10.881649 -10.881649 330.45913 330.45913 3635271.5 3635271.5 48.952091 48.952091 18000 163.47196 163.47196 -9.1904891 -9.1904891 334.02721 334.02721 4284049.1 4284049.1 42.565683 42.565683 Loop time of 3.64965 on 1 procs for 1000 steps with 4000 atoms Performance: 23.673 ns/day, 1.014 hours/ns, 273.999 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0759 | 3.0759 | 3.0759 | 0.0 | 84.28 Neigh | 0.20192 | 0.20192 | 0.20192 | 0.0 | 5.53 Comm | 0.071427 | 0.071427 | 0.071427 | 0.0 | 1.96 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.27942 | 0.27942 | 0.27942 | 0.0 | 7.66 Other | | 0.02095 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2769 ave 2769 max 2769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58872 ave 58872 max 58872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58872 Ave neighs/atom = 14.718 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.995673557292, Press = 149.27231420017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 163.47196 163.47196 -9.1904891 -9.1904891 334.02721 334.02721 4284049.1 4284049.1 42.565683 42.565683 19000 169.49687 169.49687 -7.797507 -7.797507 342.98799 342.98799 5046525.3 5046525.3 37.567986 37.567986 Loop time of 3.36691 on 1 procs for 1000 steps with 4000 atoms Performance: 25.661 ns/day, 0.935 hours/ns, 297.008 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8073 | 2.8073 | 2.8073 | 0.0 | 83.38 Neigh | 0.16462 | 0.16462 | 0.16462 | 0.0 | 4.89 Comm | 0.060873 | 0.060873 | 0.060873 | 0.0 | 1.81 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3012 | 0.3012 | 0.3012 | 0.0 | 8.95 Other | | 0.03285 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2629 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50038 ave 50038 max 50038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50038 Ave neighs/atom = 12.5095 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97293383745, Press = 141.453081050294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 169.49687 169.49687 -7.797507 -7.797507 342.98799 342.98799 5046525.3 5046525.3 37.567986 37.567986 20000 168.82426 168.82426 -6.7121287 -6.7121287 339.58705 339.58705 5943128.7 5943128.7 30.727423 30.727423 Loop time of 2.61333 on 1 procs for 1000 steps with 4000 atoms Performance: 33.061 ns/day, 0.726 hours/ns, 382.653 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1413 | 2.1413 | 2.1413 | 0.0 | 81.94 Neigh | 0.14476 | 0.14476 | 0.14476 | 0.0 | 5.54 Comm | 0.030375 | 0.030375 | 0.030375 | 0.0 | 1.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.27578 | 0.27578 | 0.27578 | 0.0 | 10.55 Other | | 0.0211 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2412 ave 2412 max 2412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42462 ave 42462 max 42462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42462 Ave neighs/atom = 10.6155 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.005420286454, Press = 134.282771496477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 168.82426 168.82426 -6.7121287 -6.7121287 339.58705 339.58705 5943128.7 5943128.7 30.727423 30.727423 21000 160.12409 160.12409 -5.797216 -5.797216 320.98602 320.98602 6992349 6992349 25.123182 25.123182 Loop time of 2.54801 on 1 procs for 1000 steps with 4000 atoms Performance: 33.909 ns/day, 0.708 hours/ns, 392.464 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0442 | 2.0442 | 2.0442 | 0.0 | 80.23 Neigh | 0.11693 | 0.11693 | 0.11693 | 0.0 | 4.59 Comm | 0.02925 | 0.02925 | 0.02925 | 0.0 | 1.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.31098 | 0.31098 | 0.31098 | 0.0 | 12.20 Other | | 0.0466 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260 ave 2260 max 2260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36158 ave 36158 max 36158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36158 Ave neighs/atom = 9.0395 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.931780729478, Press = 127.684204120823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 160.12409 160.12409 -5.797216 -5.797216 320.98602 320.98602 6992349 6992349 25.123182 25.123182 22000 165.90284 165.90284 -4.892879 -4.892879 330.4159 330.4159 8219654.7 8219654.7 22.137016 22.137016 Loop time of 1.89795 on 1 procs for 1000 steps with 4000 atoms Performance: 45.523 ns/day, 0.527 hours/ns, 526.883 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4891 | 1.4891 | 1.4891 | 0.0 | 78.46 Neigh | 0.11659 | 0.11659 | 0.11659 | 0.0 | 6.14 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 1.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24962 | 0.24962 | 0.24962 | 0.0 | 13.15 Other | | 0.01785 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2104 ave 2104 max 2104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30528 ave 30528 max 30528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30528 Ave neighs/atom = 7.632 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.815518128565, Press = 121.61018921473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 165.90284 165.90284 -4.892879 -4.892879 330.4159 330.4159 8219654.7 8219654.7 22.137016 22.137016 23000 168.21379 168.21379 -4.519216 -4.519216 334.16371 334.16371 9674117.9 9674117.9 18.770702 18.770702 Loop time of 1.82539 on 1 procs for 1000 steps with 4000 atoms Performance: 47.332 ns/day, 0.507 hours/ns, 547.830 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3867 | 1.3867 | 1.3867 | 0.0 | 75.97 Neigh | 0.11597 | 0.11597 | 0.11597 | 0.0 | 6.35 Comm | 0.023027 | 0.023027 | 0.023027 | 0.0 | 1.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28259 | 0.28259 | 0.28259 | 0.0 | 15.48 Other | | 0.017 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1975 ave 1975 max 1975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26176 ave 26176 max 26176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26176 Ave neighs/atom = 6.544 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810826348771, Press = 116.026200858828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 168.21379 168.21379 -4.519216 -4.519216 334.16371 334.16371 9674117.9 9674117.9 18.770702 18.770702 24000 168.39853 168.39853 -3.4679187 -3.4679187 332.48731 332.48731 11376723 11376723 16.120118 16.120118 Loop time of 1.97226 on 1 procs for 1000 steps with 4000 atoms Performance: 43.808 ns/day, 0.548 hours/ns, 507.033 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 75.14 Neigh | 0.14842 | 0.14842 | 0.14842 | 0.0 | 7.53 Comm | 0.036855 | 0.036855 | 0.036855 | 0.0 | 1.87 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28642 | 0.28642 | 0.28642 | 0.0 | 14.52 Other | | 0.01859 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1865 ave 1865 max 1865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22280 ave 22280 max 22280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22280 Ave neighs/atom = 5.57 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838703488661, Press = 110.862634879285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 168.39853 168.39853 -3.4679187 -3.4679187 332.48731 332.48731 11376723 11376723 16.120118 16.120118 25000 167.53485 167.53485 -2.9253481 -2.9253481 329.76682 329.76682 13375815 13375815 13.553599 13.553599 Loop time of 2.28613 on 1 procs for 1000 steps with 4000 atoms Performance: 37.793 ns/day, 0.635 hours/ns, 437.421 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.76 | 1.76 | 1.76 | 0.0 | 76.99 Neigh | 0.12064 | 0.12064 | 0.12064 | 0.0 | 5.28 Comm | 0.036578 | 0.036578 | 0.036578 | 0.0 | 1.60 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33678 | 0.33678 | 0.33678 | 0.0 | 14.73 Other | | 0.03209 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1754 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18992 ave 18992 max 18992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18992 Ave neighs/atom = 4.748 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.869063757658, Press = 106.085025454205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 167.53485 167.53485 -2.9253481 -2.9253481 329.76682 329.76682 13375815 13375815 13.553599 13.553599 26000 168.29469 168.29469 -2.7091441 -2.7091441 330.8185 330.8185 15715311 15715311 11.44198 11.44198 Loop time of 1.98382 on 1 procs for 1000 steps with 4000 atoms Performance: 43.552 ns/day, 0.551 hours/ns, 504.078 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 72.73 Neigh | 0.13999 | 0.13999 | 0.13999 | 0.0 | 7.06 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 1.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36185 | 0.36185 | 0.36185 | 0.0 | 18.24 Other | | 0.01763 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1642 ave 1642 max 1642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16326 ave 16326 max 16326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16326 Ave neighs/atom = 4.0815 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865683598056, Press = 101.65376384594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 168.29469 168.29469 -2.7091441 -2.7091441 330.8185 330.8185 15715311 15715311 11.44198 11.44198 27000 169.78534 169.78534 -2.2445049 -2.2445049 332.8034 332.8034 18462271 18462271 9.923704 9.923704 Loop time of 1.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 59.921 ns/day, 0.401 hours/ns, 693.530 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 73.05 Neigh | 0.10541 | 0.10541 | 0.10541 | 0.0 | 7.31 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 1.44 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.2449 | 0.2449 | 0.2449 | 0.0 | 16.98 Other | | 0.01747 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1544 ave 1544 max 1544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13852 ave 13852 max 13852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13852 Ave neighs/atom = 3.463 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873475687279, Press = 97.5403753941581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 169.78534 169.78534 -2.2445049 -2.2445049 332.8034 332.8034 18462271 18462271 9.923704 9.923704 28000 173.26807 173.26807 -1.8571385 -1.8571385 338.7916 338.7916 21687828 21687828 8.6191154 8.6191154 Loop time of 2.91124 on 1 procs for 1000 steps with 4000 atoms Performance: 29.678 ns/day, 0.809 hours/ns, 343.496 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9184 | 1.9184 | 1.9184 | 0.0 | 65.90 Neigh | 0.20554 | 0.20554 | 0.20554 | 0.0 | 7.06 Comm | 0.067761 | 0.067761 | 0.067761 | 0.0 | 2.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.7029 | 0.7029 | 0.7029 | 0.0 | 24.14 Other | | 0.01657 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1443 ave 1443 max 1443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11840 ave 11840 max 11840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11840 Ave neighs/atom = 2.96 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884588882988, Press = 93.7149344029922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 173.26807 173.26807 -1.8571385 -1.8571385 338.7916 338.7916 21687828 21687828 8.6191154 8.6191154 29000 167.54136 167.54136 -1.5292331 -1.5292331 327.07852 327.07852 25466256 25466256 7.1043746 7.1043746 Loop time of 2.92327 on 1 procs for 1000 steps with 4000 atoms Performance: 29.556 ns/day, 0.812 hours/ns, 342.083 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0059 | 2.0059 | 2.0059 | 0.0 | 68.62 Neigh | 0.20997 | 0.20997 | 0.20997 | 0.0 | 7.18 Comm | 0.041596 | 0.041596 | 0.041596 | 0.0 | 1.42 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.64745 | 0.64745 | 0.64745 | 0.0 | 22.15 Other | | 0.01827 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9910 ave 9910 max 9910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9910 Ave neighs/atom = 2.4775 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879113057006, Press = 90.1501236412536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 167.54136 167.54136 -1.5292331 -1.5292331 327.07852 327.07852 25466256 25466256 7.1043746 7.1043746 30000 169.68101 169.68101 -1.3804986 -1.3804986 330.93009 330.93009 29873280 29873280 6.1078532 6.1078532 Loop time of 1.28472 on 1 procs for 1000 steps with 4000 atoms Performance: 67.252 ns/day, 0.357 hours/ns, 778.380 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83964 | 0.83964 | 0.83964 | 0.0 | 65.36 Neigh | 0.10016 | 0.10016 | 0.10016 | 0.0 | 7.80 Comm | 0.01794 | 0.01794 | 0.01794 | 0.0 | 1.40 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2994 | 0.2994 | 0.2994 | 0.0 | 23.30 Other | | 0.02754 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8464 Ave neighs/atom = 2.116 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.811524798515, Press = 86.8221491397427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 169.68101 169.68101 -1.3804986 -1.3804986 330.93009 330.93009 29873280 29873280 6.1078532 6.1078532 31000 171.52414 171.52414 -1.0939736 -1.0939736 333.94145 333.94145 35055691 35055691 5.2365885 5.2365885 Loop time of 1.59776 on 1 procs for 1000 steps with 4000 atoms Performance: 54.076 ns/day, 0.444 hours/ns, 625.875 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 63.42 Neigh | 0.16777 | 0.16777 | 0.16777 | 0.0 | 10.50 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 1.08 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.35692 | 0.35692 | 0.35692 | 0.0 | 22.34 Other | | 0.04244 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 1.8375 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835060596839, Press = 83.7131117189318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.52414 171.52414 -1.0939736 -1.0939736 333.94145 333.94145 35055691 35055691 5.2365885 5.2365885 32000 170.80844 170.80844 -0.86700585 -0.86700585 332.1178 332.1178 41115415 41115415 4.4838195 4.4838195 Loop time of 1.71243 on 1 procs for 1000 steps with 4000 atoms Performance: 50.455 ns/day, 0.476 hours/ns, 583.965 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 65.30 Neigh | 0.14271 | 0.14271 | 0.14271 | 0.0 | 8.33 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 1.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.38302 | 0.38302 | 0.38302 | 0.0 | 22.37 Other | | 0.04817 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1138 ave 1138 max 1138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6222 ave 6222 max 6222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6222 Ave neighs/atom = 1.5555 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.80974855598, Press = 80.8020713720864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.67 | 10.67 | 10.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 170.80844 170.80844 -0.86700585 -0.86700585 332.1178 332.1178 41115415 41115415 4.4838195 4.4838195 33000 174.02446 174.02446 -0.85364841 -0.85364841 338.31356 338.31356 48218590 48218590 3.854014 3.854014 Loop time of 1.36371 on 1 procs for 1000 steps with 4000 atoms Performance: 63.357 ns/day, 0.379 hours/ns, 733.295 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83531 | 0.83531 | 0.83531 | 0.0 | 61.25 Neigh | 0.10477 | 0.10477 | 0.10477 | 0.0 | 7.68 Comm | 0.032129 | 0.032129 | 0.032129 | 0.0 | 2.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3489 | 0.3489 | 0.3489 | 0.0 | 25.58 Other | | 0.04257 | | | 3.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1092 ave 1092 max 1092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5300 ave 5300 max 5300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5300 Ave neighs/atom = 1.325 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816392217814, Press = 78.0734045769312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 174.02446 174.02446 -0.85364841 -0.85364841 338.31356 338.31356 48218590 48218590 3.854014 3.854014 34000 165.94206 165.94206 -0.74382053 -0.74382053 322.46515 322.46515 56509637 56509637 3.1297136 3.1297136 Loop time of 1.20921 on 1 procs for 1000 steps with 4000 atoms Performance: 71.451 ns/day, 0.336 hours/ns, 826.984 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72868 | 0.72868 | 0.72868 | 0.0 | 60.26 Neigh | 0.12227 | 0.12227 | 0.12227 | 0.0 | 10.11 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 1.42 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.32192 | 0.32192 | 0.32192 | 0.0 | 26.62 Other | | 0.0191 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4498 Ave neighs/atom = 1.1245 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.784644091295, Press = 75.5108825172706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 165.94206 165.94206 -0.74382053 -0.74382053 322.46515 322.46515 56509637 56509637 3.1297136 3.1297136 35000 171.23353 171.23353 -0.72942049 -0.72942049 332.67399 332.67399 66187470 66187470 2.7664511 2.7664511 Loop time of 1.12184 on 1 procs for 1000 steps with 4000 atoms Performance: 77.017 ns/day, 0.312 hours/ns, 891.395 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67899 | 0.67899 | 0.67899 | 0.0 | 60.52 Neigh | 0.095124 | 0.095124 | 0.095124 | 0.0 | 8.48 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 1.60 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 27.75 Other | | 0.01843 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 993 ave 993 max 993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3778 Ave neighs/atom = 0.9445 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.764414758061, Press = 73.1015349406729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 171.23353 171.23353 -0.72942049 -0.72942049 332.67399 332.67399 66187470 66187470 2.7664511 2.7664511 36000 171.68423 171.68423 -0.38613144 -0.38613144 332.88179 332.88179 77582738 77582738 2.3849092 2.3849092 Loop time of 0.836736 on 1 procs for 1000 steps with 4000 atoms Performance: 103.258 ns/day, 0.232 hours/ns, 1195.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48076 | 0.48076 | 0.48076 | 0.0 | 57.46 Neigh | 0.087825 | 0.087825 | 0.087825 | 0.0 | 10.50 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 1.87 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.23575 | 0.23575 | 0.23575 | 0.0 | 28.18 Other | | 0.01669 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 933 ave 933 max 933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3308 Ave neighs/atom = 0.827 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.804147201316, Press = 70.8337220082446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 171.68423 171.68423 -0.38613144 -0.38613144 332.88179 332.88179 77582738 77582738 2.3849092 2.3849092 37000 173.1608 173.1608 -0.35264774 -0.35264774 335.67353 335.67353 90873634 90873634 2.0419215 2.0419215 Loop time of 0.772109 on 1 procs for 1000 steps with 4000 atoms Performance: 111.901 ns/day, 0.214 hours/ns, 1295.154 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43348 | 0.43348 | 0.43348 | 0.0 | 56.14 Neigh | 0.084196 | 0.084196 | 0.084196 | 0.0 | 10.90 Comm | 0.014569 | 0.014569 | 0.014569 | 0.0 | 1.89 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.22492 | 0.22492 | 0.22492 | 0.0 | 29.13 Other | | 0.0149 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2806 ave 2806 max 2806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2806 Ave neighs/atom = 0.7015 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.817354897745, Press = 68.6952503674578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 173.1608 173.1608 -0.35264774 -0.35264774 335.67353 335.67353 90873634 90873634 2.0419215 2.0419215 38000 171.16845 171.16845 -0.42412584 -0.42412584 331.95746 331.95746 1.0642448e+08 1.0642448e+08 1.7197929 1.7197929 Loop time of 0.854118 on 1 procs for 1000 steps with 4000 atoms Performance: 101.157 ns/day, 0.237 hours/ns, 1170.799 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47153 | 0.47153 | 0.47153 | 0.0 | 55.21 Neigh | 0.098849 | 0.098849 | 0.098849 | 0.0 | 11.57 Comm | 0.016239 | 0.016239 | 0.016239 | 0.0 | 1.90 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.25043 | 0.25043 | 0.25043 | 0.0 | 29.32 Other | | 0.01701 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2366 Ave neighs/atom = 0.5915 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.825636166751, Press = 66.6763228020073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 171.16845 171.16845 -0.42412584 -0.42412584 331.95746 331.95746 1.0642448e+08 1.0642448e+08 1.7197929 1.7197929 39000 170.63613 170.63613 -0.20320999 -0.20320999 330.50028 330.50028 1.2462702e+08 1.2462702e+08 1.473295 1.473295 Loop time of 0.81737 on 1 procs for 1000 steps with 4000 atoms Performance: 105.705 ns/day, 0.227 hours/ns, 1223.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43651 | 0.43651 | 0.43651 | 0.0 | 53.40 Neigh | 0.10094 | 0.10094 | 0.10094 | 0.0 | 12.35 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 1.87 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.24824 | 0.24824 | 0.24824 | 0.0 | 30.37 Other | | 0.01634 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 813 ave 813 max 813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1990 ave 1990 max 1990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1990 Ave neighs/atom = 0.4975 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.843690101417, Press = 64.7679351293165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 170.63613 170.63613 -0.20320999 -0.20320999 330.50028 330.50028 1.2462702e+08 1.2462702e+08 1.473295 1.473295 40000 173.82409 173.82409 -0.31176724 -0.31176724 336.87763 336.87763 1.4585382e+08 1.4585382e+08 1.2715905 1.2715905 Loop time of 0.993592 on 1 procs for 1000 steps with 4000 atoms Performance: 86.957 ns/day, 0.276 hours/ns, 1006.449 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50468 | 0.50468 | 0.50468 | 0.0 | 50.79 Neigh | 0.12773 | 0.12773 | 0.12773 | 0.0 | 12.86 Comm | 0.026888 | 0.026888 | 0.026888 | 0.0 | 2.71 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31928 | 0.31928 | 0.31928 | 0.0 | 32.13 Other | | 0.01497 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1700 ave 1700 max 1700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1700 Ave neighs/atom = 0.425 Neighbor list builds = 49 Dangerous builds = 0 if "${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: 0:06:22